2-(1,4-benzodiazepin-2-ylidene)acetonitrile

C11H7N3 — CID 70546941

IUPAC2-(1,4-benzodiazepin-2-ylidene)acetonitrile
SMILESN#CC=C1C=NC=c2ccccc2=N1
InChIInChI=1S/C11H7N3/c12-6-5-10-8-13-7-9-3-1-2-4-11(9)14-10/h1-5,7-8H
InChIKeyDAASTDFNLASTNS-UHFFFAOYSA-N
MW181.20 g/mol
LogP0.54
Rot. Bonds

About 2-(1,4-benzodiazepin-2-ylidene)acetonitrile

2-(1,4-benzodiazepin-2-ylidene)acetonitrile (PubChem CID 70546941) has the molecular formula C11H7N3 and a molecular weight of 181.20 g/mol. Its IUPAC name is 2-(1,4-benzodiazepin-2-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(1,4-benzodiazepin-2-ylidene)acetonitrile
PubChem CID70546941
Molecular FormulaC11H7N3
Molecular Weight181.20 g/mol
Exact Mass181.06
IUPAC Name2-(1,4-benzodiazepin-2-ylidene)acetonitrile
SMILESN#CC=C1C=NC=c2ccccc2=N1
InChIInChI=1S/C11H7N3/c12-6-5-10-8-13-7-9-3-1-2-4-11(9)14-10/h1-5,7-8H
InChIKeyDAASTDFNLASTNS-UHFFFAOYSA-N
XLogP0.54
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-benzodiazepin-2-ylidene)acetonitrile?
The IUPAC name of 2-(1,4-benzodiazepin-2-ylidene)acetonitrile (CID 70546941) is 2-(1,4-benzodiazepin-2-ylidene)acetonitrile.
What is the SMILES notation for 2-(1,4-benzodiazepin-2-ylidene)acetonitrile?
The canonical SMILES for 2-(1,4-benzodiazepin-2-ylidene)acetonitrile is N#CC=C1C=NC=c2ccccc2=N1.
What is the InChIKey of 2-(1,4-benzodiazepin-2-ylidene)acetonitrile?
The InChIKey is DAASTDFNLASTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3/c12-6-5-10-8-13-7-9-3-1-2-4-11(9)14-10/h1-5,7-8H.
What are the key properties of 2-(1,4-benzodiazepin-2-ylidene)acetonitrile?
2-(1,4-benzodiazepin-2-ylidene)acetonitrile has a molecular weight of 181.20 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-benzodiazepin-2-ylidene)acetonitrile is sourced from PubChem (CID 70546941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).