1H-1,4-benzodiazepine-8-carbonitrile

C10H7N3 — CID 174464872

IUPAC1H-1,4-benzodiazepine-8-carbonitrile
SMILESN#Cc1ccc2c(c1)NC=CN=C2
InChIInChI=1S/C10H7N3/c11-6-8-1-2-9-7-12-3-4-13-10(9)5-8/h1-5,7,13H
InChIKeyTYLIKYKYKJFGKE-UHFFFAOYSA-N
MW169.19 g/mol
LogP1.87
Rot. Bonds

About 1H-1,4-benzodiazepine-8-carbonitrile

1H-1,4-benzodiazepine-8-carbonitrile (PubChem CID 174464872) has the molecular formula C10H7N3 and a molecular weight of 169.19 g/mol. Its IUPAC name is 1H-1,4-benzodiazepine-8-carbonitrile.

Molecular Properties

Compound Name1H-1,4-benzodiazepine-8-carbonitrile
PubChem CID174464872
Molecular FormulaC10H7N3
Molecular Weight169.19 g/mol
Exact Mass169.06
IUPAC Name1H-1,4-benzodiazepine-8-carbonitrile
SMILESN#Cc1ccc2c(c1)NC=CN=C2
InChIInChI=1S/C10H7N3/c11-6-8-1-2-9-7-12-3-4-13-10(9)5-8/h1-5,7,13H
InChIKeyTYLIKYKYKJFGKE-UHFFFAOYSA-N
XLogP1.87
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.19
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1H-1,4-benzodiazepine-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1H-1,4-benzodiazepine-8-carbonitrile?
The IUPAC name of 1H-1,4-benzodiazepine-8-carbonitrile (CID 174464872) is 1H-1,4-benzodiazepine-8-carbonitrile.
What is the SMILES notation for 1H-1,4-benzodiazepine-8-carbonitrile?
The canonical SMILES for 1H-1,4-benzodiazepine-8-carbonitrile is N#Cc1ccc2c(c1)NC=CN=C2.
What is the InChIKey of 1H-1,4-benzodiazepine-8-carbonitrile?
The InChIKey is TYLIKYKYKJFGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3/c11-6-8-1-2-9-7-12-3-4-13-10(9)5-8/h1-5,7,13H.
What are the key properties of 1H-1,4-benzodiazepine-8-carbonitrile?
1H-1,4-benzodiazepine-8-carbonitrile has a molecular weight of 169.19 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,4-benzodiazepine-8-carbonitrile is sourced from PubChem (CID 174464872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).