4,4a,7,8-tetrahydro-3H-quinazolin-2-one

C8H10N2O — CID 90824925

IUPAC4,4a,7,8-tetrahydro-3H-quinazolin-2-one
SMILESO=C1N=C2CCC=CC2CN1
InChIInChI=1S/C8H10N2O/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1,3,6H,2,4-5H2,(H,9,11)
InChIKeyQPUVPOSZZWMBJU-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.12
Rot. Bonds

About 4,4a,7,8-tetrahydro-3H-quinazolin-2-one

4,4a,7,8-tetrahydro-3H-quinazolin-2-one (PubChem CID 90824925) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is 4,4a,7,8-tetrahydro-3H-quinazolin-2-one.

Molecular Properties

Compound Name4,4a,7,8-tetrahydro-3H-quinazolin-2-one
PubChem CID90824925
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name4,4a,7,8-tetrahydro-3H-quinazolin-2-one
SMILESO=C1N=C2CCC=CC2CN1
InChIInChI=1S/C8H10N2O/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1,3,6H,2,4-5H2,(H,9,11)
InChIKeyQPUVPOSZZWMBJU-UHFFFAOYSA-N
XLogP1.12
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,4a,5,6-Hexahydroquinazoline
CID 53696514
2,3,4,4a,5,8-Hexahydroquinazoline
CID 57219414
2,3,4,4a,7,8-Hexahydroquinazoline
CID 90943850
3-Piperidin-4-yl-4,4a,5,8-tetrahydroquinazolin-2-one
CID 91210242
3,4a,5,8-tetrahydro-2H-quinazolin-4-one
CID 91552902
5-methyl-4-[(Z)-prop-1-enyl]-5,6-dihydro-1H-pyrimidin-2-one
CID 123631493
2,3,4,4a,5,6-Hexahydroquinazolin-1-ium
CID 173071831

Frequently Asked Questions

What is the IUPAC name of 4,4a,7,8-tetrahydro-3H-quinazolin-2-one?
The IUPAC name of 4,4a,7,8-tetrahydro-3H-quinazolin-2-one (CID 90824925) is 4,4a,7,8-tetrahydro-3H-quinazolin-2-one.
What is the SMILES notation for 4,4a,7,8-tetrahydro-3H-quinazolin-2-one?
The canonical SMILES for 4,4a,7,8-tetrahydro-3H-quinazolin-2-one is O=C1N=C2CCC=CC2CN1.
What is the InChIKey of 4,4a,7,8-tetrahydro-3H-quinazolin-2-one?
The InChIKey is QPUVPOSZZWMBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1,3,6H,2,4-5H2,(H,9,11).
What are the key properties of 4,4a,7,8-tetrahydro-3H-quinazolin-2-one?
4,4a,7,8-tetrahydro-3H-quinazolin-2-one has a molecular weight of 150.18 g/mol, XLogP of 1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,7,8-tetrahydro-3H-quinazolin-2-one is sourced from PubChem (CID 90824925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).