5-cyclopropyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile

C15H15N3O2 — CID 66960473

IUPAC5-cyclopropyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile
SMILESCC1(C)C(=O)Nc2ccc(C#N)cc2N(C2CC2)C1=O
InChIInChI=1S/C15H15N3O2/c1-15(2)13(19)17-11-6-3-9(8-16)7-12(11)18(14(15)20)10-4-5-10/h3,6-7,10H,4-5H2,1-2H3,(H,17,19)
InChIKeyWWLJUZKBSPGVHH-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.03
Rot. Bonds1

About 5-cyclopropyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile

5-cyclopropyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile (PubChem CID 66960473) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 5-cyclopropyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name5-cyclopropyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile
PubChem CID66960473
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name5-cyclopropyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile
SMILESCC1(C)C(=O)Nc2ccc(C#N)cc2N(C2CC2)C1=O
InChIInChI=1S/C15H15N3O2/c1-15(2)13(19)17-11-6-3-9(8-16)7-12(11)18(14(15)20)10-4-5-10/h3,6-7,10H,4-5H2,1-2H3,(H,17,19)
InChIKeyWWLJUZKBSPGVHH-UHFFFAOYSA-N
XLogP2.03
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-cyclopropyl-3,3-dimethyl-2,4-dioxo-1H-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 5-cyclopropyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile?
The IUPAC name of 5-cyclopropyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile (CID 66960473) is 5-cyclopropyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile.
What is the SMILES notation for 5-cyclopropyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile?
The canonical SMILES for 5-cyclopropyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile is CC1(C)C(=O)Nc2ccc(C#N)cc2N(C2CC2)C1=O.
What is the InChIKey of 5-cyclopropyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile?
The InChIKey is WWLJUZKBSPGVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-15(2)13(19)17-11-6-3-9(8-16)7-12(11)18(14(15)20)10-4-5-10/h3,6-7,10H,4-5H2,1-2H3,(H,17,19).
What are the key properties of 5-cyclopropyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile?
5-cyclopropyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile has a molecular weight of 269.30 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 66960473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).