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CAS 102714-71-6 4,5-Dimethoxy-2-nitrobenzonitrile molecular structure lightbox
CAS RN: 102714-71-6

4,5-Dimethoxy-2-nitrobenzonitrile

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  • Product code: ICTD2984
  • Purity/Analytical Methods: >98.0%(GC)
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102714-71-6 / 4,5-dimethoxy-2-nitrobenzonitrile

4,5-Dimethoxy-2-nitrobenzonitrile | DTXSID70363674 | RefChem:507795

Standard CAS: 102714-71-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102714-71-6
Multi CAS
No
Molecular Formula
C9H8N2O4
Molecular Weight
208.170000
Exact Mass
208.048407
SMILES
COC1=C(C=C(C(=C1)C#N)[N+](=O)[O-])OC
InChI
InChI=1S/C9H8N2O4/c1-14-8-3-6(5-10)7(11(12)13)4-9(8)15-2/h3-4H,1-2H3
InChIKey
NQSQQGDTYKGCOT-UHFFFAOYSA-N
Synonyms
4,5-Dimethoxy-2-nitrobenzonitrile DTXSID70363674 RefChem:507795 DTXCID10314721 625-688-5

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
50.92
TPSA
85.39

LogP / Solubility

WLOGP
1.48
MLOGP
1.31
XLogP3
1.4
Consensus LogP
1.4
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (95.1%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (95.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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