2H-2-benzazepine-6-carboxylic acid

C11H9NO2 — CID 87083054

IUPAC2H-2-benzazepine-6-carboxylic acid
SMILESO=C(O)c1cccc2c1=CC=CNC=2
InChIInChI=1S/C11H9NO2/c13-11(14)10-4-1-3-8-7-12-6-2-5-9(8)10/h1-7,12H,(H,13,14)
InChIKeyGRXPLJAZMMXZJP-UHFFFAOYSA-N
MW187.20 g/mol
LogP0.02
Rot. Bonds1

About 2H-2-benzazepine-6-carboxylic acid

2H-2-benzazepine-6-carboxylic acid (PubChem CID 87083054) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 2H-2-benzazepine-6-carboxylic acid.

Molecular Properties

Compound Name2H-2-benzazepine-6-carboxylic acid
PubChem CID87083054
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name2H-2-benzazepine-6-carboxylic acid
SMILESO=C(O)c1cccc2c1=CC=CNC=2
InChIInChI=1S/C11H9NO2/c13-11(14)10-4-1-3-8-7-12-6-2-5-9(8)10/h1-7,12H,(H,13,14)
InChIKeyGRXPLJAZMMXZJP-UHFFFAOYSA-N
XLogP0.02
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 ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2H-2-benzazepine-6-carboxylic acid?
The IUPAC name of 2H-2-benzazepine-6-carboxylic acid (CID 87083054) is 2H-2-benzazepine-6-carboxylic acid.
What is the SMILES notation for 2H-2-benzazepine-6-carboxylic acid?
The canonical SMILES for 2H-2-benzazepine-6-carboxylic acid is O=C(O)c1cccc2c1=CC=CNC=2.
What is the InChIKey of 2H-2-benzazepine-6-carboxylic acid?
The InChIKey is GRXPLJAZMMXZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c13-11(14)10-4-1-3-8-7-12-6-2-5-9(8)10/h1-7,12H,(H,13,14).
What are the key properties of 2H-2-benzazepine-6-carboxylic acid?
2H-2-benzazepine-6-carboxylic acid has a molecular weight of 187.20 g/mol, XLogP of 0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-2-benzazepine-6-carboxylic acid is sourced from PubChem (CID 87083054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).