8-bromo-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid

C12H12BrNO3 — CID 84644457

IUPAC8-bromo-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid
SMILESCN1C(=O)c2cc(Br)ccc2CCC1C(=O)O
InChIInChI=1S/C12H12BrNO3/c1-14-10(12(16)17)5-3-7-2-4-8(13)6-9(7)11(14)15/h2,4,6,10H,3,5H2,1H3,(H,16,17)
InChIKeyMCUURBHCLURURG-UHFFFAOYSA-N
MW298.14 g/mol
LogP1.92
Rot. Bonds1

About 8-bromo-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid

8-bromo-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid (PubChem CID 84644457) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 8-bromo-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name8-bromo-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid
PubChem CID84644457
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name8-bromo-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid
SMILESCN1C(=O)c2cc(Br)ccc2CCC1C(=O)O
InChIInChI=1S/C12H12BrNO3/c1-14-10(12(16)17)5-3-7-2-4-8(13)6-9(7)11(14)15/h2,4,6,10H,3,5H2,1H3,(H,16,17)
InChIKeyMCUURBHCLURURG-UHFFFAOYSA-N
XLogP1.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid?
The IUPAC name of 8-bromo-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid (CID 84644457) is 8-bromo-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid.
What is the SMILES notation for 8-bromo-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid?
The canonical SMILES for 8-bromo-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid is CN1C(=O)c2cc(Br)ccc2CCC1C(=O)O.
What is the InChIKey of 8-bromo-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid?
The InChIKey is MCUURBHCLURURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-14-10(12(16)17)5-3-7-2-4-8(13)6-9(7)11(14)15/h2,4,6,10H,3,5H2,1H3,(H,16,17).
What are the key properties of 8-bromo-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid?
8-bromo-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid has a molecular weight of 298.14 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid is sourced from PubChem (CID 84644457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).