2-methyl-1H-quinoline-4,5,8-trione

C10H7NO3 — CID 71327703

IUPAC2-methyl-1H-quinoline-4,5,8-trione
SMILESCc1cc(=O)c2c([nH]1)C(=O)C=CC2=O
InChIInChI=1S/C10H7NO3/c1-5-4-8(14)9-6(12)2-3-7(13)10(9)11-5/h2-4H,1H3,(H,11,14)
InChIKeyKJLIJEUZKMWVAO-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.62
Rot. Bonds

About 2-methyl-1H-quinoline-4,5,8-trione

2-methyl-1H-quinoline-4,5,8-trione (PubChem CID 71327703) has the molecular formula C10H7NO3 and a molecular weight of 189.17 g/mol. Its IUPAC name is 2-methyl-1H-quinoline-4,5,8-trione.

Molecular Properties

Compound Name2-methyl-1H-quinoline-4,5,8-trione
PubChem CID71327703
Molecular FormulaC10H7NO3
Molecular Weight189.17 g/mol
Exact Mass189.04
IUPAC Name2-methyl-1H-quinoline-4,5,8-trione
SMILESCc1cc(=O)c2c([nH]1)C(=O)C=CC2=O
InChIInChI=1S/C10H7NO3/c1-5-4-8(14)9-6(12)2-3-7(13)10(9)11-5/h2-4H,1H3,(H,11,14)
InChIKeyKJLIJEUZKMWVAO-UHFFFAOYSA-N
XLogP0.62
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1H-quinoline-4,5,8-trione?
The IUPAC name of 2-methyl-1H-quinoline-4,5,8-trione (CID 71327703) is 2-methyl-1H-quinoline-4,5,8-trione.
What is the SMILES notation for 2-methyl-1H-quinoline-4,5,8-trione?
The canonical SMILES for 2-methyl-1H-quinoline-4,5,8-trione is Cc1cc(=O)c2c([nH]1)C(=O)C=CC2=O.
What is the InChIKey of 2-methyl-1H-quinoline-4,5,8-trione?
The InChIKey is KJLIJEUZKMWVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3/c1-5-4-8(14)9-6(12)2-3-7(13)10(9)11-5/h2-4H,1H3,(H,11,14).
What are the key properties of 2-methyl-1H-quinoline-4,5,8-trione?
2-methyl-1H-quinoline-4,5,8-trione has a molecular weight of 189.17 g/mol, XLogP of 0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1H-quinoline-4,5,8-trione is sourced from PubChem (CID 71327703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).