ethyl 6H-1,4-benzodiazepine-7-carboxylate

C12H12N2O2 — CID 158339646

IUPACethyl 6H-1,4-benzodiazepine-7-carboxylate
SMILESCCOC(=O)C1=CC=C2N=CC=NC=C2C1
InChIInChI=1S/C12H12N2O2/c1-2-16-12(15)9-3-4-11-10(7-9)8-13-5-6-14-11/h3-6,8H,2,7H2,1H3
InChIKeyGQZSFXAINCUYBG-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.80
Rot. Bonds2

About ethyl 6H-1,4-benzodiazepine-7-carboxylate

ethyl 6H-1,4-benzodiazepine-7-carboxylate (PubChem CID 158339646) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is ethyl 6H-1,4-benzodiazepine-7-carboxylate.

Molecular Properties

Compound Nameethyl 6H-1,4-benzodiazepine-7-carboxylate
PubChem CID158339646
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Nameethyl 6H-1,4-benzodiazepine-7-carboxylate
SMILESCCOC(=O)C1=CC=C2N=CC=NC=C2C1
InChIInChI=1S/C12H12N2O2/c1-2-16-12(15)9-3-4-11-10(7-9)8-13-5-6-14-11/h3-6,8H,2,7H2,1H3
InChIKeyGQZSFXAINCUYBG-UHFFFAOYSA-N
XLogP1.80
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 6H-1,4-benzodiazepine-7-carboxylate 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 ethyl 6H-1,4-benzodiazepine-7-carboxylate?
The IUPAC name of ethyl 6H-1,4-benzodiazepine-7-carboxylate (CID 158339646) is ethyl 6H-1,4-benzodiazepine-7-carboxylate.
What is the SMILES notation for ethyl 6H-1,4-benzodiazepine-7-carboxylate?
The canonical SMILES for ethyl 6H-1,4-benzodiazepine-7-carboxylate is CCOC(=O)C1=CC=C2N=CC=NC=C2C1.
What is the InChIKey of ethyl 6H-1,4-benzodiazepine-7-carboxylate?
The InChIKey is GQZSFXAINCUYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-16-12(15)9-3-4-11-10(7-9)8-13-5-6-14-11/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 6H-1,4-benzodiazepine-7-carboxylate?
ethyl 6H-1,4-benzodiazepine-7-carboxylate has a molecular weight of 216.24 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6H-1,4-benzodiazepine-7-carboxylate is sourced from PubChem (CID 158339646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).