4H-quinazolin-6-one

C8H6N2O — CID 162222202

IUPAC4H-quinazolin-6-one
SMILESO=C1C=CC2=NC=NCC2=C1
InChIInChI=1S/C8H6N2O/c11-7-1-2-8-6(3-7)4-9-5-10-8/h1-3,5H,4H2
InChIKeyZUGSWARNNCAECB-UHFFFAOYSA-N
MW146.15 g/mol
LogP0.53
Rot. Bonds

About 4H-quinazolin-6-one

4H-quinazolin-6-one (PubChem CID 162222202) has the molecular formula C8H6N2O and a molecular weight of 146.15 g/mol. Its IUPAC name is 4H-quinazolin-6-one.

Molecular Properties

Compound Name4H-quinazolin-6-one
PubChem CID162222202
Molecular FormulaC8H6N2O
Molecular Weight146.15 g/mol
Exact Mass146.05
IUPAC Name4H-quinazolin-6-one
SMILESO=C1C=CC2=NC=NCC2=C1
InChIInChI=1S/C8H6N2O/c11-7-1-2-8-6(3-7)4-9-5-10-8/h1-3,5H,4H2
InChIKeyZUGSWARNNCAECB-UHFFFAOYSA-N
XLogP0.53
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 50.53
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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Frequently Asked Questions

What is the IUPAC name of 4H-quinazolin-6-one?
The IUPAC name of 4H-quinazolin-6-one (CID 162222202) is 4H-quinazolin-6-one.
What is the SMILES notation for 4H-quinazolin-6-one?
The canonical SMILES for 4H-quinazolin-6-one is O=C1C=CC2=NC=NCC2=C1.
What is the InChIKey of 4H-quinazolin-6-one?
The InChIKey is ZUGSWARNNCAECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O/c11-7-1-2-8-6(3-7)4-9-5-10-8/h1-3,5H,4H2.
What are the key properties of 4H-quinazolin-6-one?
4H-quinazolin-6-one has a molecular weight of 146.15 g/mol, XLogP of 0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-quinazolin-6-one is sourced from PubChem (CID 162222202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).