2-methylquinazoline-4,6-dione

C9H6N2O2 — CID 71303969

IUPAC2-methylquinazoline-4,6-dione
SMILESCC1=NC(=O)C2=CC(=O)C=CC2=N1
InChIInChI=1S/C9H6N2O2/c1-5-10-8-3-2-6(12)4-7(8)9(13)11-5/h2-4H,1H3
InChIKeySDEPGKIEFRPTQK-UHFFFAOYSA-N
MW174.16 g/mol
LogP0.45
Rot. Bonds

About 2-methylquinazoline-4,6-dione

2-methylquinazoline-4,6-dione (PubChem CID 71303969) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 2-methylquinazoline-4,6-dione.

Molecular Properties

Compound Name2-methylquinazoline-4,6-dione
PubChem CID71303969
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name2-methylquinazoline-4,6-dione
SMILESCC1=NC(=O)C2=CC(=O)C=CC2=N1
InChIInChI=1S/C9H6N2O2/c1-5-10-8-3-2-6(12)4-7(8)9(13)11-5/h2-4H,1H3
InChIKeySDEPGKIEFRPTQK-UHFFFAOYSA-N
XLogP0.45
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

Benzonaphthyridinedione
CID 145714002
6-fluoro-2-methyl-6H-quinazolin-4-one
CID 75210775
2-methyl-6-(trifluoromethyl)-6H-quinazolin-4-one
CID 76831073
Pyrimido[4,5-g]quinazoline-4,9-dione
CID 20244493
Quinazoline-4,6-dione
CID 54272177
6H-quinazolin-4-one
CID 165178648
6,6-Dimethylquinazolin-4-one
CID 174482087
4,5-Dimethylquinazoline-2,6-dione
CID 19957210
2-Methylquinazoline-4,8-dione
CID 75017403
6-bromo-2-methyl-6H-quinazolin-4-one
CID 76844829
6-chloro-2-methyl-6H-quinazolin-4-one
CID 76844836
6-(Oxomethylidene)quinazolin-4-one
CID 76845397

Frequently Asked Questions

What is the IUPAC name of 2-methylquinazoline-4,6-dione?
The IUPAC name of 2-methylquinazoline-4,6-dione (CID 71303969) is 2-methylquinazoline-4,6-dione.
What is the SMILES notation for 2-methylquinazoline-4,6-dione?
The canonical SMILES for 2-methylquinazoline-4,6-dione is CC1=NC(=O)C2=CC(=O)C=CC2=N1.
What is the InChIKey of 2-methylquinazoline-4,6-dione?
The InChIKey is SDEPGKIEFRPTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c1-5-10-8-3-2-6(12)4-7(8)9(13)11-5/h2-4H,1H3.
What are the key properties of 2-methylquinazoline-4,6-dione?
2-methylquinazoline-4,6-dione has a molecular weight of 174.16 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylquinazoline-4,6-dione is sourced from PubChem (CID 71303969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).