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

C11H13NO2 — CID 90953923

IUPAC2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
SMILESO=C(O)N1CCCCc2ccccc21
InChIInChI=1S/C11H13NO2/c13-11(14)12-8-4-3-6-9-5-1-2-7-10(9)12/h1-2,5,7H,3-4,6,8H2,(H,13,14)
InChIKeyVXQJXCKZWINEQK-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.51
Rot. Bonds

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

2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid (PubChem CID 90953923) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
PubChem CID90953923
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
SMILESO=C(O)N1CCCCc2ccccc21
InChIInChI=1S/C11H13NO2/c13-11(14)12-8-4-3-6-9-5-1-2-7-10(9)12/h1-2,5,7H,3-4,6,8H2,(H,13,14)
InChIKeyVXQJXCKZWINEQK-UHFFFAOYSA-N
XLogP2.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid
CID 77069929
(4-phenylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 67839485
N-benzoyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69369112
2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanoic acid
CID 103498667
8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 91252652
(2R)-3-hydroxy-2-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)propanoic acid
CID 80757153
1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489
(2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride
CID 119294288
(4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10587836
3-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carboxylic acid
CID 139695348
N-cyclopropyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 113225655
ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate
CID 10376695

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid?
The IUPAC name of 2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid (CID 90953923) is 2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid.
What is the SMILES notation for 2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid?
The canonical SMILES for 2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid is O=C(O)N1CCCCc2ccccc21.
What is the InChIKey of 2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid?
The InChIKey is VXQJXCKZWINEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c13-11(14)12-8-4-3-6-9-5-1-2-7-10(9)12/h1-2,5,7H,3-4,6,8H2,(H,13,14).
What are the key properties of 2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid?
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid has a molecular weight of 191.23 g/mol, XLogP of 2.51, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid is sourced from PubChem (CID 90953923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).