7-bromo-1-methyl-2,3-dihydro-1-benzazepine-4-carboxylic acid

C12H12BrNO2 — CID 18472263

IUPAC7-bromo-1-methyl-2,3-dihydro-1-benzazepine-4-carboxylic acid
SMILESCN1CCC(C(=O)O)=Cc2cc(Br)ccc21
InChIInChI=1S/C12H12BrNO2/c1-14-5-4-8(12(15)16)6-9-7-10(13)2-3-11(9)14/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyNAXJNWGQKAJCJX-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.76
Rot. Bonds1

About 7-bromo-1-methyl-2,3-dihydro-1-benzazepine-4-carboxylic acid

7-bromo-1-methyl-2,3-dihydro-1-benzazepine-4-carboxylic acid (PubChem CID 18472263) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 7-bromo-1-methyl-2,3-dihydro-1-benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name7-bromo-1-methyl-2,3-dihydro-1-benzazepine-4-carboxylic acid
PubChem CID18472263
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name7-bromo-1-methyl-2,3-dihydro-1-benzazepine-4-carboxylic acid
SMILESCN1CCC(C(=O)O)=Cc2cc(Br)ccc21
InChIInChI=1S/C12H12BrNO2/c1-14-5-4-8(12(15)16)6-9-7-10(13)2-3-11(9)14/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyNAXJNWGQKAJCJX-UHFFFAOYSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-bromo-1-methyl-2,3-dihydro-1-benzazepine-4-carboxylic acid 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 7-bromo-1-methyl-2,3-dihydro-1-benzazepine-4-carboxylic acid?
The IUPAC name of 7-bromo-1-methyl-2,3-dihydro-1-benzazepine-4-carboxylic acid (CID 18472263) is 7-bromo-1-methyl-2,3-dihydro-1-benzazepine-4-carboxylic acid.
What is the SMILES notation for 7-bromo-1-methyl-2,3-dihydro-1-benzazepine-4-carboxylic acid?
The canonical SMILES for 7-bromo-1-methyl-2,3-dihydro-1-benzazepine-4-carboxylic acid is CN1CCC(C(=O)O)=Cc2cc(Br)ccc21.
What is the InChIKey of 7-bromo-1-methyl-2,3-dihydro-1-benzazepine-4-carboxylic acid?
The InChIKey is NAXJNWGQKAJCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-14-5-4-8(12(15)16)6-9-7-10(13)2-3-11(9)14/h2-3,6-7H,4-5H2,1H3,(H,15,16).
What are the key properties of 7-bromo-1-methyl-2,3-dihydro-1-benzazepine-4-carboxylic acid?
7-bromo-1-methyl-2,3-dihydro-1-benzazepine-4-carboxylic acid has a molecular weight of 282.14 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-methyl-2,3-dihydro-1-benzazepine-4-carboxylic acid is sourced from PubChem (CID 18472263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).