4H-2-benzazepine-1-carboxylic acid

C11H9NO2 — CID 143158864

IUPAC4H-2-benzazepine-1-carboxylic acid
SMILESO=C(O)C1=c2ccccc2=CCC=N1
InChIInChI=1S/C11H9NO2/c13-11(14)10-9-6-2-1-4-8(9)5-3-7-12-10/h1-2,4-7H,3H2,(H,13,14)
InChIKeySAUHLVKTCXVMSE-UHFFFAOYSA-N
MW187.20 g/mol
LogP0.13
Rot. Bonds1

About 4H-2-benzazepine-1-carboxylic acid

4H-2-benzazepine-1-carboxylic acid (PubChem CID 143158864) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 4H-2-benzazepine-1-carboxylic acid.

Molecular Properties

Compound Name4H-2-benzazepine-1-carboxylic acid
PubChem CID143158864
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name4H-2-benzazepine-1-carboxylic acid
SMILESO=C(O)C1=c2ccccc2=CCC=N1
InChIInChI=1S/C11H9NO2/c13-11(14)10-9-6-2-1-4-8(9)5-3-7-12-10/h1-2,4-7H,3H2,(H,13,14)
InChIKeySAUHLVKTCXVMSE-UHFFFAOYSA-N
XLogP0.13
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4H-2-benzazepine-1-carboxylic acid?
The IUPAC name of 4H-2-benzazepine-1-carboxylic acid (CID 143158864) is 4H-2-benzazepine-1-carboxylic acid.
What is the SMILES notation for 4H-2-benzazepine-1-carboxylic acid?
The canonical SMILES for 4H-2-benzazepine-1-carboxylic acid is O=C(O)C1=c2ccccc2=CCC=N1.
What is the InChIKey of 4H-2-benzazepine-1-carboxylic acid?
The InChIKey is SAUHLVKTCXVMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c13-11(14)10-9-6-2-1-4-8(9)5-3-7-12-10/h1-2,4-7H,3H2,(H,13,14).
What are the key properties of 4H-2-benzazepine-1-carboxylic acid?
4H-2-benzazepine-1-carboxylic acid has a molecular weight of 187.20 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-2-benzazepine-1-carboxylic acid is sourced from PubChem (CID 143158864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).