2H-2-benzazepine-4-carboxylic acid

C11H9NO2 — CID 18793382

IUPAC2H-2-benzazepine-4-carboxylic acid
SMILESO=C(O)C1=CNC=c2ccccc2=C1
InChIInChI=1S/C11H9NO2/c13-11(14)10-5-8-3-1-2-4-9(8)6-12-7-10/h1-7,12H,(H,13,14)
InChIKeyOWYPXKKRVNZINF-UHFFFAOYSA-N
MW187.20 g/mol
LogP-0.22
Rot. Bonds1

About 2H-2-benzazepine-4-carboxylic acid

2H-2-benzazepine-4-carboxylic acid (PubChem CID 18793382) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 2H-2-benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name2H-2-benzazepine-4-carboxylic acid
PubChem CID18793382
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name2H-2-benzazepine-4-carboxylic acid
SMILESO=C(O)C1=CNC=c2ccccc2=C1
InChIInChI=1S/C11H9NO2/c13-11(14)10-5-8-3-1-2-4-9(8)6-12-7-10/h1-7,12H,(H,13,14)
InChIKeyOWYPXKKRVNZINF-UHFFFAOYSA-N
XLogP-0.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2H-2-benzazepine-4-carboxylic acid?
The IUPAC name of 2H-2-benzazepine-4-carboxylic acid (CID 18793382) is 2H-2-benzazepine-4-carboxylic acid.
What is the SMILES notation for 2H-2-benzazepine-4-carboxylic acid?
The canonical SMILES for 2H-2-benzazepine-4-carboxylic acid is O=C(O)C1=CNC=c2ccccc2=C1.
What is the InChIKey of 2H-2-benzazepine-4-carboxylic acid?
The InChIKey is OWYPXKKRVNZINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c13-11(14)10-5-8-3-1-2-4-9(8)6-12-7-10/h1-7,12H,(H,13,14).
What are the key properties of 2H-2-benzazepine-4-carboxylic acid?
2H-2-benzazepine-4-carboxylic acid has a molecular weight of 187.20 g/mol, XLogP of -0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-2-benzazepine-4-carboxylic acid is sourced from PubChem (CID 18793382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).