3,4a,5,8-tetrahydro-2H-quinazolin-4-one

C8H10N2O — CID 91552902

IUPAC3,4a,5,8-tetrahydro-2H-quinazolin-4-one
SMILESO=C1NCN=C2CC=CCC12
InChIInChI=1S/C8H10N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-2,6H,3-5H2,(H,10,11)
InChIKeyXQSWNBDKTRZYTA-UHFFFAOYSA-N
MW150.18 g/mol
LogP0.48
Rot. Bonds

About 3,4a,5,8-tetrahydro-2H-quinazolin-4-one

3,4a,5,8-tetrahydro-2H-quinazolin-4-one (PubChem CID 91552902) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is 3,4a,5,8-tetrahydro-2H-quinazolin-4-one.

Molecular Properties

Compound Name3,4a,5,8-tetrahydro-2H-quinazolin-4-one
PubChem CID91552902
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name3,4a,5,8-tetrahydro-2H-quinazolin-4-one
SMILESO=C1NCN=C2CC=CCC12
InChIInChI=1S/C8H10N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-2,6H,3-5H2,(H,10,11)
InChIKeyXQSWNBDKTRZYTA-UHFFFAOYSA-N
XLogP0.48
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4a,5,8-tetrahydro-2H-quinazolin-4-one?
The IUPAC name of 3,4a,5,8-tetrahydro-2H-quinazolin-4-one (CID 91552902) is 3,4a,5,8-tetrahydro-2H-quinazolin-4-one.
What is the SMILES notation for 3,4a,5,8-tetrahydro-2H-quinazolin-4-one?
The canonical SMILES for 3,4a,5,8-tetrahydro-2H-quinazolin-4-one is O=C1NCN=C2CC=CCC12.
What is the InChIKey of 3,4a,5,8-tetrahydro-2H-quinazolin-4-one?
The InChIKey is XQSWNBDKTRZYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-2,6H,3-5H2,(H,10,11).
What are the key properties of 3,4a,5,8-tetrahydro-2H-quinazolin-4-one?
3,4a,5,8-tetrahydro-2H-quinazolin-4-one has a molecular weight of 150.18 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a,5,8-tetrahydro-2H-quinazolin-4-one is sourced from PubChem (CID 91552902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).