2-methylquinoline-3,4-dicarboxylic acid

C12H9NO4 — CID 686387

IUPAC2-methylquinoline-3,4-dicarboxylic acid
SMILESCc1nc2ccccc2c(C(=O)O)c1C(=O)O
InChIInChI=1S/C12H9NO4/c1-6-9(11(14)15)10(12(16)17)7-4-2-3-5-8(7)13-6/h2-5H,1H3,(H,14,15)(H,16,17)
InChIKeyBQGFRFCKVQNHEC-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.94
Rot. Bonds2

About 2-methylquinoline-3,4-dicarboxylic acid

2-methylquinoline-3,4-dicarboxylic acid (PubChem CID 686387) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 2-methylquinoline-3,4-dicarboxylic acid.

Molecular Properties

Compound Name2-methylquinoline-3,4-dicarboxylic acid
PubChem CID686387
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name2-methylquinoline-3,4-dicarboxylic acid
SMILESCc1nc2ccccc2c(C(=O)O)c1C(=O)O
InChIInChI=1S/C12H9NO4/c1-6-9(11(14)15)10(12(16)17)7-4-2-3-5-8(7)13-6/h2-5H,1H3,(H,14,15)(H,16,17)
InChIKeyBQGFRFCKVQNHEC-UHFFFAOYSA-N
XLogP1.94
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methylquinoline-3,4-dicarboxylic 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-methylquinoline-3,4-dicarboxylic acid?
The IUPAC name of 2-methylquinoline-3,4-dicarboxylic acid (CID 686387) is 2-methylquinoline-3,4-dicarboxylic acid.
What is the SMILES notation for 2-methylquinoline-3,4-dicarboxylic acid?
The canonical SMILES for 2-methylquinoline-3,4-dicarboxylic acid is Cc1nc2ccccc2c(C(=O)O)c1C(=O)O.
What is the InChIKey of 2-methylquinoline-3,4-dicarboxylic acid?
The InChIKey is BQGFRFCKVQNHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c1-6-9(11(14)15)10(12(16)17)7-4-2-3-5-8(7)13-6/h2-5H,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-methylquinoline-3,4-dicarboxylic acid?
2-methylquinoline-3,4-dicarboxylic acid has a molecular weight of 231.21 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylquinoline-3,4-dicarboxylic acid is sourced from PubChem (CID 686387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).