2,3,4,5-tetrahydro-1H-2-benzazepine-8-carboxylic acid;hydrochloride

C11H14ClNO2 — CID 70207234

IUPAC2,3,4,5-tetrahydro-1H-2-benzazepine-8-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc2c(c1)CNCCC2
InChIInChI=1S/C11H13NO2.ClH/c13-11(14)9-4-3-8-2-1-5-12-7-10(8)6-9;/h3-4,6,12H,1-2,5,7H2,(H,13,14);1H
InChIKeyDSMAOIULWDXQEY-UHFFFAOYSA-N
MW227.69 g/mol
LogP1.84
Rot. Bonds1

About 2,3,4,5-tetrahydro-1H-2-benzazepine-8-carboxylic acid;hydrochloride

2,3,4,5-tetrahydro-1H-2-benzazepine-8-carboxylic acid;hydrochloride (PubChem CID 70207234) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-2-benzazepine-8-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-2-benzazepine-8-carboxylic acid;hydrochloride
PubChem CID70207234
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name2,3,4,5-tetrahydro-1H-2-benzazepine-8-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc2c(c1)CNCCC2
InChIInChI=1S/C11H13NO2.ClH/c13-11(14)9-4-3-8-2-1-5-12-7-10(8)6-9;/h3-4,6,12H,1-2,5,7H2,(H,13,14);1H
InChIKeyDSMAOIULWDXQEY-UHFFFAOYSA-N
XLogP1.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,3,4,5-tetrahydro-1H-2-benzazepine-8-carboxylic acid;hydrochloride 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 2,3,4,5-tetrahydro-1H-2-benzazepine-8-carboxylic acid;hydrochloride?
The IUPAC name of 2,3,4,5-tetrahydro-1H-2-benzazepine-8-carboxylic acid;hydrochloride (CID 70207234) is 2,3,4,5-tetrahydro-1H-2-benzazepine-8-carboxylic acid;hydrochloride.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-2-benzazepine-8-carboxylic acid;hydrochloride?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-2-benzazepine-8-carboxylic acid;hydrochloride is Cl.O=C(O)c1ccc2c(c1)CNCCC2.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-2-benzazepine-8-carboxylic acid;hydrochloride?
The InChIKey is DSMAOIULWDXQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2.ClH/c13-11(14)9-4-3-8-2-1-5-12-7-10(8)6-9;/h3-4,6,12H,1-2,5,7H2,(H,13,14);1H.
What are the key properties of 2,3,4,5-tetrahydro-1H-2-benzazepine-8-carboxylic acid;hydrochloride?
2,3,4,5-tetrahydro-1H-2-benzazepine-8-carboxylic acid;hydrochloride has a molecular weight of 227.69 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1H-2-benzazepine-8-carboxylic acid;hydrochloride is sourced from PubChem (CID 70207234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).