2-benzazepine-2-carboxylic acid

C11H9NO2 — CID 18988106

IUPAC2-benzazepine-2-carboxylic acid
SMILESO=C(O)N1C=CC=c2ccccc2=C1
InChIInChI=1S/C11H9NO2/c13-11(14)12-7-3-6-9-4-1-2-5-10(9)8-12/h1-8H,(H,13,14)
InChIKeyCSDWIZPFVOSPBM-UHFFFAOYSA-N
MW187.20 g/mol
LogP0.71
Rot. Bonds

About 2-benzazepine-2-carboxylic acid

2-benzazepine-2-carboxylic acid (PubChem CID 18988106) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 2-benzazepine-2-carboxylic acid.

Molecular Properties

Compound Name2-benzazepine-2-carboxylic acid
PubChem CID18988106
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name2-benzazepine-2-carboxylic acid
SMILESO=C(O)N1C=CC=c2ccccc2=C1
InChIInChI=1S/C11H9NO2/c13-11(14)12-7-3-6-9-4-1-2-5-10(9)8-12/h1-8H,(H,13,14)
InChIKeyCSDWIZPFVOSPBM-UHFFFAOYSA-N
XLogP0.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1H-Azepine-1-carboxylic acid, 3-methyl-, methyl ester
CID 584072
Methyl 2-benzazepine-2-carboxylate
CID 13811240
5-methyl-2H-pyridine-1-carboxylic acid
CID 67026381
2,3-Dihydroazepine-1-carboxylic acid
CID 69161878
5,6-dihydro-1H-isoquinoline-2-carboxylic acid
CID 89877709
6,7-dihydro-1H-isoquinoline-2-carboxylic acid
CID 89877789
4-(1,2-Dimethyl-4-pyridinylidene)pyridine-1-carboxylic acid
CID 140307505
Cyclohepta[c]pyridine-2-carboxylic acid
CID 150043038
1-Tert-butyl-2-benzazepine-2-carboxylic acid
CID 151952000
3H-2,4-benzothiazepine-4-carboxylic acid
CID 153791970
1H-cyclohepta[c]pyrrole-2-carboxylic acid
CID 153918323
Cyclohepta[c]pyridine-2-carbaldehyde
CID 161812284

Frequently Asked Questions

What is the IUPAC name of 2-benzazepine-2-carboxylic acid?
The IUPAC name of 2-benzazepine-2-carboxylic acid (CID 18988106) is 2-benzazepine-2-carboxylic acid.
What is the SMILES notation for 2-benzazepine-2-carboxylic acid?
The canonical SMILES for 2-benzazepine-2-carboxylic acid is O=C(O)N1C=CC=c2ccccc2=C1.
What is the InChIKey of 2-benzazepine-2-carboxylic acid?
The InChIKey is CSDWIZPFVOSPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c13-11(14)12-7-3-6-9-4-1-2-5-10(9)8-12/h1-8H,(H,13,14).
What are the key properties of 2-benzazepine-2-carboxylic acid?
2-benzazepine-2-carboxylic acid has a molecular weight of 187.20 g/mol, XLogP of 0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzazepine-2-carboxylic acid is sourced from PubChem (CID 18988106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).