1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile

C15H17N3O2 — CID 66960477

IUPAC1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(C#N)ccc21
InChIInChI=1S/C15H17N3O2/c1-5-18-11-7-6-10(9-16)8-12(11)17(4)13(19)15(2,3)14(18)20/h6-8H,5H2,1-4H3
InChIKeyPBQSPIBDEOUJNI-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.91
Rot. Bonds1

About 1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile

1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile (PubChem CID 66960477) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
PubChem CID66960477
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(C#N)ccc21
InChIInChI=1S/C15H17N3O2/c1-5-18-11-7-6-10(9-16)8-12(11)17(4)13(19)15(2,3)14(18)20/h6-8H,5H2,1-4H3
InChIKeyPBQSPIBDEOUJNI-UHFFFAOYSA-N
XLogP1.91
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-ethyl-3,3,5-trimethyl-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-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile (CID 66960477) is 1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile.
What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(C#N)ccc21.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
The InChIKey is PBQSPIBDEOUJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-5-18-11-7-6-10(9-16)8-12(11)17(4)13(19)15(2,3)14(18)20/h6-8H,5H2,1-4H3.
What are the key properties of 1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile has a molecular weight of 271.32 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 66960477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).