2-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid

C16H11NO4 — CID 122483618

IUPAC2-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid
SMILESO=C1Cc2cc(-c3ccccc3C(=O)O)ccc2C(=O)N1
InChIInChI=1S/C16H11NO4/c18-14-8-10-7-9(5-6-12(10)15(19)17-14)11-3-1-2-4-13(11)16(20)21/h1-7H,8H2,(H,20,21)(H,17,18,19)
InChIKeyNQQSAIHCZMYENR-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.86
Rot. Bonds2

About 2-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid

2-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid (PubChem CID 122483618) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid
PubChem CID122483618
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name2-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid
SMILESO=C1Cc2cc(-c3ccccc3C(=O)O)ccc2C(=O)N1
InChIInChI=1S/C16H11NO4/c18-14-8-10-7-9(5-6-12(10)15(19)17-14)11-3-1-2-4-13(11)16(20)21/h1-7H,8H2,(H,20,21)(H,17,18,19)
InChIKeyNQQSAIHCZMYENR-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid?
The IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid (CID 122483618) is 2-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid.
What is the SMILES notation for 2-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid?
The canonical SMILES for 2-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid is O=C1Cc2cc(-c3ccccc3C(=O)O)ccc2C(=O)N1.
What is the InChIKey of 2-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid?
The InChIKey is NQQSAIHCZMYENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c18-14-8-10-7-9(5-6-12(10)15(19)17-14)11-3-1-2-4-13(11)16(20)21/h1-7H,8H2,(H,20,21)(H,17,18,19).
What are the key properties of 2-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid?
2-(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 2-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid is sourced from PubChem (CID 122483618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).