ethyl 3H-azepine-7-carboxylate

C9H11NO2 — CID 57232736

IUPACethyl 3H-azepine-7-carboxylate
SMILESCCOC(=O)C1=CC=CCC=N1
InChIInChI=1S/C9H11NO2/c1-2-12-9(11)8-6-4-3-5-7-10-8/h3-4,6-7H,2,5H2,1H3
InChIKeyHLLAJEZABWPRRV-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.46
Rot. Bonds2

About ethyl 3H-azepine-7-carboxylate

ethyl 3H-azepine-7-carboxylate (PubChem CID 57232736) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is ethyl 3H-azepine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3H-azepine-7-carboxylate
PubChem CID57232736
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Nameethyl 3H-azepine-7-carboxylate
SMILESCCOC(=O)C1=CC=CCC=N1
InChIInChI=1S/C9H11NO2/c1-2-12-9(11)8-6-4-3-5-7-10-8/h3-4,6-7H,2,5H2,1H3
InChIKeyHLLAJEZABWPRRV-UHFFFAOYSA-N
XLogP1.46
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3H-azepine-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 3H-azepine-7-carboxylate?
The IUPAC name of ethyl 3H-azepine-7-carboxylate (CID 57232736) is ethyl 3H-azepine-7-carboxylate.
What is the SMILES notation for ethyl 3H-azepine-7-carboxylate?
The canonical SMILES for ethyl 3H-azepine-7-carboxylate is CCOC(=O)C1=CC=CCC=N1.
What is the InChIKey of ethyl 3H-azepine-7-carboxylate?
The InChIKey is HLLAJEZABWPRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-12-9(11)8-6-4-3-5-7-10-8/h3-4,6-7H,2,5H2,1H3.
What are the key properties of ethyl 3H-azepine-7-carboxylate?
ethyl 3H-azepine-7-carboxylate has a molecular weight of 165.19 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3H-azepine-7-carboxylate is sourced from PubChem (CID 57232736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).