1,5-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile

C12H11N3O2 — CID 70656402

IUPAC1,5-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
SMILESCN1C(=O)CC(=O)N(C)c2cc(C#N)ccc21
InChIInChI=1S/C12H11N3O2/c1-14-9-4-3-8(7-13)5-10(9)15(2)12(17)6-11(14)16/h3-5H,6H2,1-2H3
InChIKeyYSRHIUGFSOJOCF-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.89
Rot. Bonds

About 1,5-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile

1,5-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile (PubChem CID 70656402) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 1,5-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
PubChem CID70656402
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name1,5-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
SMILESCN1C(=O)CC(=O)N(C)c2cc(C#N)ccc21
InChIInChI=1S/C12H11N3O2/c1-14-9-4-3-8(7-13)5-10(9)15(2)12(17)6-11(14)16/h3-5H,6H2,1-2H3
InChIKeyYSRHIUGFSOJOCF-UHFFFAOYSA-N
XLogP0.89
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1,5-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-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 1,5-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
The IUPAC name of 1,5-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile (CID 70656402) is 1,5-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
The canonical SMILES for 1,5-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile is CN1C(=O)CC(=O)N(C)c2cc(C#N)ccc21.
What is the InChIKey of 1,5-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
The InChIKey is YSRHIUGFSOJOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-14-9-4-3-8(7-13)5-10(9)15(2)12(17)6-11(14)16/h3-5H,6H2,1-2H3.
What are the key properties of 1,5-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
1,5-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile has a molecular weight of 229.24 g/mol, XLogP of 0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 70656402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).