5,7-dimethyl-4-oxo-4aH-quinoline-3-carboxylic acid

C12H11NO3 — CID 74552918

IUPAC5,7-dimethyl-4-oxo-4aH-quinoline-3-carboxylic acid
SMILESCC1=CC2=NC=C(C(=O)O)C(=O)C2C(C)=C1
InChIInChI=1S/C12H11NO3/c1-6-3-7(2)10-9(4-6)13-5-8(11(10)14)12(15)16/h3-5,10H,1-2H3,(H,15,16)
InChIKeyYQHOAOWJJOTTNP-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.50
Rot. Bonds1

About 5,7-dimethyl-4-oxo-4aH-quinoline-3-carboxylic acid

5,7-dimethyl-4-oxo-4aH-quinoline-3-carboxylic acid (PubChem CID 74552918) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 5,7-dimethyl-4-oxo-4aH-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5,7-dimethyl-4-oxo-4aH-quinoline-3-carboxylic acid
PubChem CID74552918
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name5,7-dimethyl-4-oxo-4aH-quinoline-3-carboxylic acid
SMILESCC1=CC2=NC=C(C(=O)O)C(=O)C2C(C)=C1
InChIInChI=1S/C12H11NO3/c1-6-3-7(2)10-9(4-6)13-5-8(11(10)14)12(15)16/h3-5,10H,1-2H3,(H,15,16)
InChIKeyYQHOAOWJJOTTNP-UHFFFAOYSA-N
XLogP1.50
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-4-oxo-4aH-quinoline-3-carboxylic acid?
The IUPAC name of 5,7-dimethyl-4-oxo-4aH-quinoline-3-carboxylic acid (CID 74552918) is 5,7-dimethyl-4-oxo-4aH-quinoline-3-carboxylic acid.
What is the SMILES notation for 5,7-dimethyl-4-oxo-4aH-quinoline-3-carboxylic acid?
The canonical SMILES for 5,7-dimethyl-4-oxo-4aH-quinoline-3-carboxylic acid is CC1=CC2=NC=C(C(=O)O)C(=O)C2C(C)=C1.
What is the InChIKey of 5,7-dimethyl-4-oxo-4aH-quinoline-3-carboxylic acid?
The InChIKey is YQHOAOWJJOTTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-6-3-7(2)10-9(4-6)13-5-8(11(10)14)12(15)16/h3-5,10H,1-2H3,(H,15,16).
What are the key properties of 5,7-dimethyl-4-oxo-4aH-quinoline-3-carboxylic acid?
5,7-dimethyl-4-oxo-4aH-quinoline-3-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-4-oxo-4aH-quinoline-3-carboxylic acid is sourced from PubChem (CID 74552918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).