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CAS 92200-02-7 1-Nitro-4-phenethoxybenzene molecular structure lightbox
CAS RN: 92200-02-7

1-Nitro-4-phenethoxybenzene

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Batchno.20250718 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
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92200-02-7 / 1-nitro-4-(2-phenylethoxy)benzene

1-Nitro-4-phenethoxybenzene | 1-NITRO-4-(2-PHENYLETHOXY)BENZENE | MFCD29043619

Standard CAS: 92200-02-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
92200-02-7
Multi CAS
No
Molecular Formula
C14H13NO3
Molecular Weight
243.260000
Exact Mass
243.089543
SMILES
C1=CC=C(C=C1)CCOC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H13NO3/c16-15(17)13-6-8-14(9-7-13)18-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKey
MWXFEBAOPNEXDT-UHFFFAOYSA-N
Synonyms
1-Nitro-4-phenethoxybenzene 1-NITRO-4-(2-PHENYLETHOXY)BENZENE MFCD29043619 SCHEMBL8527567 SCHEMBL11292187

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
68.74
TPSA
52.37

LogP / Solubility

WLOGP
3.22
MLOGP
2.84
XLogP3
3.7
Consensus LogP
3.25
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92

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

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