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

C11H12BrNO2 — CID 91252652

IUPAC8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
SMILESO=C(O)N1CCCCc2ccc(Br)cc21
InChIInChI=1S/C11H12BrNO2/c12-9-5-4-8-3-1-2-6-13(11(14)15)10(8)7-9/h4-5,7H,1-3,6H2,(H,14,15)
InChIKeyKTCQLHCCKKQXEC-UHFFFAOYSA-N
MW270.13 g/mol
LogP3.27
Rot. Bonds

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

8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid (PubChem CID 91252652) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid.

Molecular Properties

Compound Name8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
PubChem CID91252652
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
SMILESO=C(O)N1CCCCc2ccc(Br)cc21
InChIInChI=1S/C11H12BrNO2/c12-9-5-4-8-3-1-2-6-13(11(14)15)10(8)7-9/h4-5,7H,1-3,6H2,(H,14,15)
InChIKeyKTCQLHCCKKQXEC-UHFFFAOYSA-N
XLogP3.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

6-bromo-2,3-dihydroindole-1-carboxylic acid
CID 118865239
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
1-[4-(8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166418634
(4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107031391
7-bromo-1-methyl-3,4-dihydro-2H-quinoline
CID 82618152
(1-aminocyclohexyl)-(6-bromo-2,3-dihydroindol-1-yl)methanone;hydrochloride
CID 119324743
6-(difluoromethyl)-2,3-dihydroindole-1-carboxylic acid
CID 121365533
(5-bromo-2-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 62998701
2-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carboxylic acid
CID 120974954
(6-bromo-2,3-dihydroindol-1-yl)-piperidin-2-ylmethanone
CID 119324720
8-fluoro-N-phenyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 10214790
1-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)prop-2-en-1-one
CID 139020307

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid?
The IUPAC name of 8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid (CID 91252652) is 8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid.
What is the SMILES notation for 8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid?
The canonical SMILES for 8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid is O=C(O)N1CCCCc2ccc(Br)cc21.
What is the InChIKey of 8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid?
The InChIKey is KTCQLHCCKKQXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c12-9-5-4-8-3-1-2-6-13(11(14)15)10(8)7-9/h4-5,7H,1-3,6H2,(H,14,15).
What are the key properties of 8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid?
8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid has a molecular weight of 270.13 g/mol, XLogP of 3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid is sourced from PubChem (CID 91252652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).