2-(2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetic acid

C12H11NO4 — CID 10399076

IUPAC2-(2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetic acid
SMILESCN1C(=O)c2ccccc2C(CC(=O)O)C1=O
InChIInChI=1S/C12H11NO4/c1-13-11(16)8-5-3-2-4-7(8)9(12(13)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,14,15)
InChIKeyWVRWZNBYWKJQBC-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.86
Rot. Bonds2

About 2-(2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetic acid

2-(2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetic acid (PubChem CID 10399076) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-(2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetic acid
PubChem CID10399076
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-(2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetic acid
SMILESCN1C(=O)c2ccccc2C(CC(=O)O)C1=O
InChIInChI=1S/C12H11NO4/c1-13-11(16)8-5-3-2-4-7(8)9(12(13)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,14,15)
InChIKeyWVRWZNBYWKJQBC-UHFFFAOYSA-N
XLogP0.86
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.86
H-Bond Donors ≤ 51
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-(2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetic acid?
The IUPAC name of 2-(2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetic acid (CID 10399076) is 2-(2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetic acid.
What is the SMILES notation for 2-(2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetic acid?
The canonical SMILES for 2-(2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetic acid is CN1C(=O)c2ccccc2C(CC(=O)O)C1=O.
What is the InChIKey of 2-(2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetic acid?
The InChIKey is WVRWZNBYWKJQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-13-11(16)8-5-3-2-4-7(8)9(12(13)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,14,15).
What are the key properties of 2-(2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetic acid?
2-(2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetic acid has a molecular weight of 233.22 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetic acid is sourced from PubChem (CID 10399076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).