2,5-dioxo-3,4-dihydro-1,4-benzodiazepine-1-carbonitrile

C10H7N3O2 — CID 170859701

IUPAC2,5-dioxo-3,4-dihydro-1,4-benzodiazepine-1-carbonitrile
SMILESN#CN1C(=O)CNC(=O)c2ccccc21
InChIInChI=1S/C10H7N3O2/c11-6-13-8-4-2-1-3-7(8)10(15)12-5-9(13)14/h1-4H,5H2,(H,12,15)
InChIKeyLKCUCCDSDVZQIX-UHFFFAOYSA-N
MW201.19 g/mol
LogP0.24
Rot. Bonds

About 2,5-dioxo-3,4-dihydro-1,4-benzodiazepine-1-carbonitrile

2,5-dioxo-3,4-dihydro-1,4-benzodiazepine-1-carbonitrile (PubChem CID 170859701) has the molecular formula C10H7N3O2 and a molecular weight of 201.19 g/mol. Its IUPAC name is 2,5-dioxo-3,4-dihydro-1,4-benzodiazepine-1-carbonitrile.

Molecular Properties

Compound Name2,5-dioxo-3,4-dihydro-1,4-benzodiazepine-1-carbonitrile
PubChem CID170859701
Molecular FormulaC10H7N3O2
Molecular Weight201.19 g/mol
Exact Mass201.05
IUPAC Name2,5-dioxo-3,4-dihydro-1,4-benzodiazepine-1-carbonitrile
SMILESN#CN1C(=O)CNC(=O)c2ccccc21
InChIInChI=1S/C10H7N3O2/c11-6-13-8-4-2-1-3-7(8)10(15)12-5-9(13)14/h1-4H,5H2,(H,12,15)
InChIKeyLKCUCCDSDVZQIX-UHFFFAOYSA-N
XLogP0.24
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.19
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 2,5-dioxo-3,4-dihydro-1,4-benzodiazepine-1-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 2,5-dioxo-3,4-dihydro-1,4-benzodiazepine-1-carbonitrile?
The IUPAC name of 2,5-dioxo-3,4-dihydro-1,4-benzodiazepine-1-carbonitrile (CID 170859701) is 2,5-dioxo-3,4-dihydro-1,4-benzodiazepine-1-carbonitrile.
What is the SMILES notation for 2,5-dioxo-3,4-dihydro-1,4-benzodiazepine-1-carbonitrile?
The canonical SMILES for 2,5-dioxo-3,4-dihydro-1,4-benzodiazepine-1-carbonitrile is N#CN1C(=O)CNC(=O)c2ccccc21.
What is the InChIKey of 2,5-dioxo-3,4-dihydro-1,4-benzodiazepine-1-carbonitrile?
The InChIKey is LKCUCCDSDVZQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2/c11-6-13-8-4-2-1-3-7(8)10(15)12-5-9(13)14/h1-4H,5H2,(H,12,15).
What are the key properties of 2,5-dioxo-3,4-dihydro-1,4-benzodiazepine-1-carbonitrile?
2,5-dioxo-3,4-dihydro-1,4-benzodiazepine-1-carbonitrile has a molecular weight of 201.19 g/mol, XLogP of 0.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxo-3,4-dihydro-1,4-benzodiazepine-1-carbonitrile is sourced from PubChem (CID 170859701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).