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

C11H14BrNO2 — CID 156758919

IUPAC2,3,4,5-tetrahydro-1H-2-benzazepine-4-carboxylic acid;hydrobromide
SMILESBr.O=C(O)C1CNCc2ccccc2C1
InChIInChI=1S/C11H13NO2.BrH/c13-11(14)10-5-8-3-1-2-4-9(8)6-12-7-10;/h1-4,10,12H,5-7H2,(H,13,14);1H
InChIKeyLGSLPQGGYWXKJG-UHFFFAOYSA-N
MW272.14 g/mol
LogP1.61
Rot. Bonds1

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

2,3,4,5-tetrahydro-1H-2-benzazepine-4-carboxylic acid;hydrobromide (PubChem CID 156758919) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-2-benzazepine-4-carboxylic acid;hydrobromide.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-2-benzazepine-4-carboxylic acid;hydrobromide
PubChem CID156758919
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name2,3,4,5-tetrahydro-1H-2-benzazepine-4-carboxylic acid;hydrobromide
SMILESBr.O=C(O)C1CNCc2ccccc2C1
InChIInChI=1S/C11H13NO2.BrH/c13-11(14)10-5-8-3-1-2-4-9(8)6-12-7-10;/h1-4,10,12H,5-7H2,(H,13,14);1H
InChIKeyLGSLPQGGYWXKJG-UHFFFAOYSA-N
XLogP1.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1H-2-benzazepine-4-carboxylic acid;hydrobromide?
The IUPAC name of 2,3,4,5-tetrahydro-1H-2-benzazepine-4-carboxylic acid;hydrobromide (CID 156758919) is 2,3,4,5-tetrahydro-1H-2-benzazepine-4-carboxylic acid;hydrobromide.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-2-benzazepine-4-carboxylic acid;hydrobromide?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-2-benzazepine-4-carboxylic acid;hydrobromide is Br.O=C(O)C1CNCc2ccccc2C1.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-2-benzazepine-4-carboxylic acid;hydrobromide?
The InChIKey is LGSLPQGGYWXKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2.BrH/c13-11(14)10-5-8-3-1-2-4-9(8)6-12-7-10;/h1-4,10,12H,5-7H2,(H,13,14);1H.
What are the key properties of 2,3,4,5-tetrahydro-1H-2-benzazepine-4-carboxylic acid;hydrobromide?
2,3,4,5-tetrahydro-1H-2-benzazepine-4-carboxylic acid;hydrobromide has a molecular weight of 272.14 g/mol, XLogP of 1.61, 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-4-carboxylic acid;hydrobromide is sourced from PubChem (CID 156758919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).