8-bromo-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-3-carboxylic acid

C11H10BrNO3 — CID 84643345

IUPAC8-bromo-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-3-carboxylic acid
SMILESO=C1NC(C(=O)O)CCc2ccc(Br)cc21
InChIInChI=1S/C11H10BrNO3/c12-7-3-1-6-2-4-9(11(15)16)13-10(14)8(6)5-7/h1,3,5,9H,2,4H2,(H,13,14)(H,15,16)
InChIKeyJSCXOMGWPBDPTP-UHFFFAOYSA-N
MW284.11 g/mol
LogP1.58
Rot. Bonds1

About 8-bromo-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-3-carboxylic acid

8-bromo-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-3-carboxylic acid (PubChem CID 84643345) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is 8-bromo-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name8-bromo-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-3-carboxylic acid
PubChem CID84643345
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Name8-bromo-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-3-carboxylic acid
SMILESO=C1NC(C(=O)O)CCc2ccc(Br)cc21
InChIInChI=1S/C11H10BrNO3/c12-7-3-1-6-2-4-9(11(15)16)13-10(14)8(6)5-7/h1,3,5,9H,2,4H2,(H,13,14)(H,15,16)
InChIKeyJSCXOMGWPBDPTP-UHFFFAOYSA-N
XLogP1.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 97296326
8-bromo-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid
CID 84644457
7-bromo-3,4-dihydro-2H-isoquinolin-1-one
CID 25067330
(2S)-7-amino-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 130648417
6-bromo-2,3-dihydroisoindol-1-one
CID 22220919
(2R)-7-bromo-2-tert-butyl-3,4-dihydro-2H-naphthalen-1-one
CID 124565300
6-bromo-2,3-dihydroisoindol-1-one;cyclohexane
CID 168914120
N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-5-oxopyrrolidine-2-carboxamide
CID 136578972
(11S,12R,16R,17S)-5,23-dibromo-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,6,20(25),21,23-heptaene-13,15-dione
CID 124536807
(11S,12R,16S,17S)-5,23-dibromo-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1,3(8),4,6,20(25),21,23-heptaene-13,15-dione
CID 124536808
(1R)-7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 86330126
(2R)-6-bromo-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 93493266

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-3-carboxylic acid?
The IUPAC name of 8-bromo-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-3-carboxylic acid (CID 84643345) is 8-bromo-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-3-carboxylic acid.
What is the SMILES notation for 8-bromo-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-3-carboxylic acid?
The canonical SMILES for 8-bromo-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-3-carboxylic acid is O=C1NC(C(=O)O)CCc2ccc(Br)cc21.
What is the InChIKey of 8-bromo-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-3-carboxylic acid?
The InChIKey is JSCXOMGWPBDPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c12-7-3-1-6-2-4-9(11(15)16)13-10(14)8(6)5-7/h1,3,5,9H,2,4H2,(H,13,14)(H,15,16).
What are the key properties of 8-bromo-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-3-carboxylic acid?
8-bromo-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-3-carboxylic acid has a molecular weight of 284.11 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-3-carboxylic acid is sourced from PubChem (CID 84643345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).