3,9-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one

C12H12N4O — CID 135838129

IUPAC3,9-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one
SMILESNc1ccc2c(c1)-c1c(nc(N)[nH]c1=O)CC2
InChIInChI=1S/C12H12N4O/c13-7-3-1-6-2-4-9-10(8(6)5-7)11(17)16-12(14)15-9/h1,3,5H,2,4,13H2,(H3,14,15,16,17)
InChIKeyQSPYOGFEAAOVOA-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.70
Rot. Bonds

About 3,9-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one

3,9-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one (PubChem CID 135838129) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 3,9-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3,9-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one
PubChem CID135838129
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name3,9-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one
SMILESNc1ccc2c(c1)-c1c(nc(N)[nH]c1=O)CC2
InChIInChI=1S/C12H12N4O/c13-7-3-1-6-2-4-9-10(8(6)5-7)11(17)16-12(14)15-9/h1,3,5H,2,4,13H2,(H3,14,15,16,17)
InChIKeyQSPYOGFEAAOVOA-UHFFFAOYSA-N
XLogP0.70
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,9-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3,9-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one (CID 135838129) is 3,9-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3,9-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3,9-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one is Nc1ccc2c(c1)-c1c(nc(N)[nH]c1=O)CC2.
What is the InChIKey of 3,9-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The InChIKey is QSPYOGFEAAOVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c13-7-3-1-6-2-4-9-10(8(6)5-7)11(17)16-12(14)15-9/h1,3,5H,2,4,13H2,(H3,14,15,16,17).
What are the key properties of 3,9-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
3,9-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one has a molecular weight of 228.25 g/mol, XLogP of 0.70, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135838129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).