2-(naphthalen-2-ylcarbamoyl)-3-nitrobenzoic acid

C18H12N2O5 — CID 746592

IUPAC2-(naphthalen-2-ylcarbamoyl)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C18H12N2O5/c21-17(16-14(18(22)23)6-3-7-15(16)20(24)25)19-13-9-8-11-4-1-2-5-12(11)10-13/h1-10H,(H,19,21)(H,22,23)
InChIKeyYBCFXEXIXKNMBT-UHFFFAOYSA-N
MW336.30 g/mol
LogP3.70
Rot. Bonds4

About 2-(naphthalen-2-ylcarbamoyl)-3-nitrobenzoic acid

2-(naphthalen-2-ylcarbamoyl)-3-nitrobenzoic acid (PubChem CID 746592) has the molecular formula C18H12N2O5 and a molecular weight of 336.30 g/mol. Its IUPAC name is 2-(naphthalen-2-ylcarbamoyl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(naphthalen-2-ylcarbamoyl)-3-nitrobenzoic acid
PubChem CID746592
Molecular FormulaC18H12N2O5
Molecular Weight336.30 g/mol
Exact Mass336.07
IUPAC Name2-(naphthalen-2-ylcarbamoyl)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C18H12N2O5/c21-17(16-14(18(22)23)6-3-7-15(16)20(24)25)19-13-9-8-11-4-1-2-5-12(11)10-13/h1-10H,(H,19,21)(H,22,23)
InChIKeyYBCFXEXIXKNMBT-UHFFFAOYSA-N
XLogP3.70
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(naphthalen-2-ylcarbamoyl)-3-nitrobenzoic 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-(naphthalen-2-ylcarbamoyl)-3-nitrobenzoic acid?
The IUPAC name of 2-(naphthalen-2-ylcarbamoyl)-3-nitrobenzoic acid (CID 746592) is 2-(naphthalen-2-ylcarbamoyl)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(naphthalen-2-ylcarbamoyl)-3-nitrobenzoic acid?
The canonical SMILES for 2-(naphthalen-2-ylcarbamoyl)-3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of 2-(naphthalen-2-ylcarbamoyl)-3-nitrobenzoic acid?
The InChIKey is YBCFXEXIXKNMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O5/c21-17(16-14(18(22)23)6-3-7-15(16)20(24)25)19-13-9-8-11-4-1-2-5-12(11)10-13/h1-10H,(H,19,21)(H,22,23).
What are the key properties of 2-(naphthalen-2-ylcarbamoyl)-3-nitrobenzoic acid?
2-(naphthalen-2-ylcarbamoyl)-3-nitrobenzoic acid has a molecular weight of 336.30 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-ylcarbamoyl)-3-nitrobenzoic acid is sourced from PubChem (CID 746592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).