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

C12H10N4O — CID 135838175

IUPAC3,9-diamino-2H-benzo[f]quinazolin-1-one
SMILESNc1ccc2ccc3nc(N)[nH]c(=O)c3c2c1
InChIInChI=1S/C12H10N4O/c13-7-3-1-6-2-4-9-10(8(6)5-7)11(17)16-12(14)15-9/h1-5H,13H2,(H3,14,15,16,17)
InChIKeyARIQVZAPFSKYSS-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.24
Rot. Bonds

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

3,9-diamino-2H-benzo[f]quinazolin-1-one (PubChem CID 135838175) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is 3,9-diamino-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3,9-diamino-2H-benzo[f]quinazolin-1-one
PubChem CID135838175
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name3,9-diamino-2H-benzo[f]quinazolin-1-one
SMILESNc1ccc2ccc3nc(N)[nH]c(=O)c3c2c1
InChIInChI=1S/C12H10N4O/c13-7-3-1-6-2-4-9-10(8(6)5-7)11(17)16-12(14)15-9/h1-5H,13H2,(H3,14,15,16,17)
InChIKeyARIQVZAPFSKYSS-UHFFFAOYSA-N
XLogP1.24
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1-naphthyl)vinyl]-4(3H)-quinazolinone
CID 135405777
Centazolone
CID 72846
2-(3,4-dimethylanilino)-4(3H)-quinazolinone
CID 135439662
2-(3,5-dimethylanilino)-4(3H)-quinazolinone
CID 135439663
2-amino-6-methylquinazolin-4(3H)-one
CID 135474899
benzo[g]quinazolin-4(3H)-one
CID 135518939
3-Methyl-2H-benzo[f]quinazolin-1-one
CID 135838247
2-Methylbenzo[g]quinazolin-4(3H)-one
CID 135411809
3-Amino-9-bromobenzo[f]quinazolin-1(2H)-one
CID 135422913
3-amino-9-ethynyl benzo[f]quinazolin-1(2H)-one
CID 135622210
3-amino-9-vinylbenzo[f]quinazolin-1(2H)-one
CID 135838121
3,10-diamino-9-bromobenzo[f]quinazolin-1(2H)-one
CID 135838125

Frequently Asked Questions

What is the IUPAC name of 3,9-diamino-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3,9-diamino-2H-benzo[f]quinazolin-1-one (CID 135838175) is 3,9-diamino-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3,9-diamino-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3,9-diamino-2H-benzo[f]quinazolin-1-one is Nc1ccc2ccc3nc(N)[nH]c(=O)c3c2c1.
What is the InChIKey of 3,9-diamino-2H-benzo[f]quinazolin-1-one?
The InChIKey is ARIQVZAPFSKYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O/c13-7-3-1-6-2-4-9-10(8(6)5-7)11(17)16-12(14)15-9/h1-5H,13H2,(H3,14,15,16,17).
What are the key properties of 3,9-diamino-2H-benzo[f]quinazolin-1-one?
3,9-diamino-2H-benzo[f]quinazolin-1-one has a molecular weight of 226.24 g/mol, XLogP of 1.24, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diamino-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135838175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).