5-chloro-2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]benzoic acid

C16H8ClNO6 — CID 127037755

IUPAC5-chloro-2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C16H8ClNO6/c17-8-2-4-12(11(6-8)14(20)21)18-13(19)7-1-3-9-10(5-7)16(23)24-15(9)22/h1-6H,(H,18,19)(H,20,21)
InChIKeyPVLGBXMEDNNLRH-UHFFFAOYSA-N
MW345.69 g/mol
LogP2.60
Rot. Bonds3

About 5-chloro-2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]benzoic acid

5-chloro-2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]benzoic acid (PubChem CID 127037755) has the molecular formula C16H8ClNO6 and a molecular weight of 345.69 g/mol. Its IUPAC name is 5-chloro-2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]benzoic acid
PubChem CID127037755
Molecular FormulaC16H8ClNO6
Molecular Weight345.69 g/mol
Exact Mass345.00
IUPAC Name5-chloro-2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C16H8ClNO6/c17-8-2-4-12(11(6-8)14(20)21)18-13(19)7-1-3-9-10(5-7)16(23)24-15(9)22/h1-6H,(H,18,19)(H,20,21)
InChIKeyPVLGBXMEDNNLRH-UHFFFAOYSA-N
XLogP2.60
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.69
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-chloro-2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]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 5-chloro-2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]benzoic acid?
The IUPAC name of 5-chloro-2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]benzoic acid (CID 127037755) is 5-chloro-2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]benzoic acid is O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 5-chloro-2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]benzoic acid?
The InChIKey is PVLGBXMEDNNLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClNO6/c17-8-2-4-12(11(6-8)14(20)21)18-13(19)7-1-3-9-10(5-7)16(23)24-15(9)22/h1-6H,(H,18,19)(H,20,21).
What are the key properties of 5-chloro-2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]benzoic acid?
5-chloro-2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]benzoic acid has a molecular weight of 345.69 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 127037755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).