2-[(2-oxoazepan-3-yl)carbamoyl]benzoic acid

C14H16N2O4 — CID 2813117

IUPAC2-[(2-oxoazepan-3-yl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC1CCCCNC1=O
InChIInChI=1S/C14H16N2O4/c17-12(9-5-1-2-6-10(9)14(19)20)16-11-7-3-4-8-15-13(11)18/h1-2,5-6,11H,3-4,7-8H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyJLXLDYQFVRJVDR-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.78
Rot. Bonds3

About 2-[(2-oxoazepan-3-yl)carbamoyl]benzoic acid

2-[(2-oxoazepan-3-yl)carbamoyl]benzoic acid (PubChem CID 2813117) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[(2-oxoazepan-3-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-oxoazepan-3-yl)carbamoyl]benzoic acid
PubChem CID2813117
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-[(2-oxoazepan-3-yl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC1CCCCNC1=O
InChIInChI=1S/C14H16N2O4/c17-12(9-5-1-2-6-10(9)14(19)20)16-11-7-3-4-8-15-13(11)18/h1-2,5-6,11H,3-4,7-8H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyJLXLDYQFVRJVDR-UHFFFAOYSA-N
XLogP0.78
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(2-oxoazepan-3-yl)carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxoazepan-3-yl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(2-oxoazepan-3-yl)carbamoyl]benzoic acid (CID 2813117) is 2-[(2-oxoazepan-3-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(2-oxoazepan-3-yl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(2-oxoazepan-3-yl)carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NC1CCCCNC1=O.
What is the InChIKey of 2-[(2-oxoazepan-3-yl)carbamoyl]benzoic acid?
The InChIKey is JLXLDYQFVRJVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-12(9-5-1-2-6-10(9)14(19)20)16-11-7-3-4-8-15-13(11)18/h1-2,5-6,11H,3-4,7-8H2,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 2-[(2-oxoazepan-3-yl)carbamoyl]benzoic acid?
2-[(2-oxoazepan-3-yl)carbamoyl]benzoic acid has a molecular weight of 276.29 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxoazepan-3-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 2813117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).