1-methyl-3-oxidoquinazolin-3-ium-2-one

C9H8N2O2 — CID 21314187

IUPAC1-methyl-3-oxidoquinazolin-3-ium-2-one
SMILESCn1c(=O)[n+]([O-])cc2ccccc21
InChIInChI=1S/C9H8N2O2/c1-10-8-5-3-2-4-7(8)6-11(13)9(10)12/h2-6H,1H3
InChIKeyXEZLUZCIJOCNSK-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.17
Rot. Bonds

About 1-methyl-3-oxidoquinazolin-3-ium-2-one

1-methyl-3-oxidoquinazolin-3-ium-2-one (PubChem CID 21314187) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 1-methyl-3-oxidoquinazolin-3-ium-2-one.

Molecular Properties

Compound Name1-methyl-3-oxidoquinazolin-3-ium-2-one
PubChem CID21314187
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name1-methyl-3-oxidoquinazolin-3-ium-2-one
SMILESCn1c(=O)[n+]([O-])cc2ccccc21
InChIInChI=1S/C9H8N2O2/c1-10-8-5-3-2-4-7(8)6-11(13)9(10)12/h2-6H,1H3
InChIKeyXEZLUZCIJOCNSK-UHFFFAOYSA-N
XLogP0.17
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-oxidoquinazolin-3-ium-2-one?
The IUPAC name of 1-methyl-3-oxidoquinazolin-3-ium-2-one (CID 21314187) is 1-methyl-3-oxidoquinazolin-3-ium-2-one.
What is the SMILES notation for 1-methyl-3-oxidoquinazolin-3-ium-2-one?
The canonical SMILES for 1-methyl-3-oxidoquinazolin-3-ium-2-one is Cn1c(=O)[n+]([O-])cc2ccccc21.
What is the InChIKey of 1-methyl-3-oxidoquinazolin-3-ium-2-one?
The InChIKey is XEZLUZCIJOCNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-10-8-5-3-2-4-7(8)6-11(13)9(10)12/h2-6H,1H3.
What are the key properties of 1-methyl-3-oxidoquinazolin-3-ium-2-one?
1-methyl-3-oxidoquinazolin-3-ium-2-one has a molecular weight of 176.17 g/mol, XLogP of 0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-oxidoquinazolin-3-ium-2-one is sourced from PubChem (CID 21314187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).