3,8-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one

C12H12N4O — CID 135838119

IUPAC3,8-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one
SMILESNc1ccc2c(c1)CCc1nc(N)[nH]c(=O)c1-2
InChIInChI=1S/C12H12N4O/c13-7-2-3-8-6(5-7)1-4-9-10(8)11(17)16-12(14)15-9/h2-3,5H,1,4,13H2,(H3,14,15,16,17)
InChIKeyQQAJSDNLHNNYMM-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.70
Rot. Bonds

About 3,8-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one

3,8-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one (PubChem CID 135838119) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 3,8-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3,8-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one
PubChem CID135838119
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name3,8-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one
SMILESNc1ccc2c(c1)CCc1nc(N)[nH]c(=O)c1-2
InChIInChI=1S/C12H12N4O/c13-7-2-3-8-6(5-7)1-4-9-10(8)11(17)16-12(14)15-9/h2-3,5H,1,4,13H2,(H3,14,15,16,17)
InChIKeyQQAJSDNLHNNYMM-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 3,8-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3,8-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one (CID 135838119) is 3,8-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3,8-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3,8-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one is Nc1ccc2c(c1)CCc1nc(N)[nH]c(=O)c1-2.
What is the InChIKey of 3,8-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The InChIKey is QQAJSDNLHNNYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c13-7-2-3-8-6(5-7)1-4-9-10(8)11(17)16-12(14)15-9/h2-3,5H,1,4,13H2,(H3,14,15,16,17).
What are the key properties of 3,8-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
3,8-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 3,8-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135838119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).