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CAS 1082041-51-7 1H-Indole-6-carbonitrile, 4-nitro- molecular structure lightbox
CAS RN: 1082041-51-7

1H-Indole-6-carbonitrile, 4-nitro-

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Batchno.20250517 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1082041-51-7
  • Purity/Analytical Methods: >99.0%
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1082041-51-7 / 4-nitro-1H-indole-6-carbonitrile

4-nitro-1H-indole-6-carbonitrile | 6-Cyano-4-nitro indole | 1H-Indole-6-carbonitrile, 4-nitro-

Standard CAS: 1082041-51-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1082041-51-7
Multi CAS
No
Molecular Formula
C9H5N3O2
Molecular Weight
187.150000
Exact Mass
187.038176
SMILES
C1=CNC2=C1C(=CC(=C2)C#N)[N+](=O)[O-]
InChI
InChI=1S/C9H5N3O2/c10-5-6-3-8-7(1-2-11-8)9(4-6)12(13)14/h1-4,11H
InChIKey
IFKCCURHRRCLCS-UHFFFAOYSA-N
Synonyms
4-nitro-1H-indole-6-carbonitrile 6-Cyano-4-nitro indole 1H-Indole-6-carbonitrile, 4-nitro- MFCD11007868 6-Cyano-4-nitro-1H-indole

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.67
TPSA
82.72

LogP / Solubility

WLOGP
1.95
MLOGP
1.71
XLogP3
1.6
Consensus LogP
1.75
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48

Drug-likeness / Medicinal Chemistry

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

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