4-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid

C16H11NO4 — CID 122483591

IUPAC4-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid
SMILESO=C1Cc2cc(-c3ccc(C(=O)O)cc3)ccc2C(=O)N1
InChIInChI=1S/C16H11NO4/c18-14-8-12-7-11(5-6-13(12)15(19)17-14)9-1-3-10(4-2-9)16(20)21/h1-7H,8H2,(H,20,21)(H,17,18,19)
InChIKeyLPOKDMYLJWQHSM-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.86
Rot. Bonds2

About 4-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid

4-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid (PubChem CID 122483591) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid
PubChem CID122483591
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name4-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid
SMILESO=C1Cc2cc(-c3ccc(C(=O)O)cc3)ccc2C(=O)N1
InChIInChI=1S/C16H11NO4/c18-14-8-12-7-11(5-6-13(12)15(19)17-14)9-1-3-10(4-2-9)16(20)21/h1-7H,8H2,(H,20,21)(H,17,18,19)
InChIKeyLPOKDMYLJWQHSM-UHFFFAOYSA-N
XLogP1.86
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(1,3-dioxo-4H-isoquinolin-6-yl)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 4-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid?
The IUPAC name of 4-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid (CID 122483591) is 4-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid.
What is the SMILES notation for 4-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid?
The canonical SMILES for 4-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid is O=C1Cc2cc(-c3ccc(C(=O)O)cc3)ccc2C(=O)N1.
What is the InChIKey of 4-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid?
The InChIKey is LPOKDMYLJWQHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c18-14-8-12-7-11(5-6-13(12)15(19)17-14)9-1-3-10(4-2-9)16(20)21/h1-7H,8H2,(H,20,21)(H,17,18,19).
What are the key properties of 4-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid?
4-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid has a molecular weight of 281.27 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid is sourced from PubChem (CID 122483591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).