2-methylquinazoline-4,8-dione

C9H6N2O2 — CID 75017403

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

About 2-methylquinazoline-4,8-dione

2-methylquinazoline-4,8-dione (PubChem CID 75017403) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 2-methylquinazoline-4,8-dione.

Molecular Properties

Compound Name2-methylquinazoline-4,8-dione
PubChem CID75017403
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name2-methylquinazoline-4,8-dione
SMILESCC1=NC(=O)C2=CC=CC(=O)C2=N1
InChIInChI=1S/C9H6N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4H,1H3
InChIKeyOMASJHBRADYGQP-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_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

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Related Compounds

Phenanthridine-6,10-dione
CID 21892184
5,8-difluoro-2-methyl-8H-quinazolin-4-one
CID 73414900
Quinazoline-4,8-dione
CID 67262045
2-Methylquinazoline-4,6-dione
CID 71303969
8-Methylidenequinazolin-4-one
CID 71304104
2,3,10,12-Tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,5,7,9-pentaene-4,11-dione
CID 72733938
8-(Oxomethylidene)quinazolin-4-one
CID 74659851
2-(8-Methylidene-4-oxoquinazolin-2-yl)acetonitrile
CID 78221860
2-Chloro-8-methylidenequinazolin-4-one
CID 85483837

Frequently Asked Questions

What is the IUPAC name of 2-methylquinazoline-4,8-dione?
The IUPAC name of 2-methylquinazoline-4,8-dione (CID 75017403) is 2-methylquinazoline-4,8-dione.
What is the SMILES notation for 2-methylquinazoline-4,8-dione?
The canonical SMILES for 2-methylquinazoline-4,8-dione is CC1=NC(=O)C2=CC=CC(=O)C2=N1.
What is the InChIKey of 2-methylquinazoline-4,8-dione?
The InChIKey is OMASJHBRADYGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4H,1H3.
What are the key properties of 2-methylquinazoline-4,8-dione?
2-methylquinazoline-4,8-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-4,8-dione is sourced from PubChem (CID 75017403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).