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

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Related Compounds

1-methyl-7-(4-methylphenyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid;hydrochloride
CID 68667156
5-bromo-1-methyl-2,3-dihydroindole
CID 19361435
methyl 7-bromo-1-(3-methoxypropyl)-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22328931
6-bromo-1-methyl-2,3-dihydroindole
CID 13098380
2-(4-methoxycarbonyl-1-methyl-2,3-dihydro-1-benzazepin-7-yl)ethanethioic S-acid
CID 87294595
3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
CID 84646211
5-bromo-1,3-dimethyl-2H-indole-3-carboxylic acid
CID 156819150
7-bromo-1-methyl-3,4-dihydro-2H-quinoline
CID 82618152
1-(3,8-dibromo-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 71513548
6-bromo-2,3-dihydroindole-1-carboxylic acid
CID 118865239
8-bromo-2-sulfanylidene-1,3-dihydro-1-benzazepine-4-carboxylic acid
CID 88593887
8-bromo-1,6-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70978962

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).