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

C12H10IN3O — CID 135838199

IUPAC3-amino-9-iodo-5,6-dihydro-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2c(c(=O)[nH]1)-c1cc(I)ccc1CC2
InChIInChI=1S/C12H10IN3O/c13-7-3-1-6-2-4-9-10(8(6)5-7)11(17)16-12(14)15-9/h1,3,5H,2,4H2,(H3,14,15,16,17)
InChIKeyHLVZKTWDLVFUCG-UHFFFAOYSA-N
MW339.14 g/mol
LogP1.72
Rot. Bonds

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

3-amino-9-iodo-5,6-dihydro-2H-benzo[f]quinazolin-1-one (PubChem CID 135838199) has the molecular formula C12H10IN3O and a molecular weight of 339.14 g/mol. Its IUPAC name is 3-amino-9-iodo-5,6-dihydro-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3-amino-9-iodo-5,6-dihydro-2H-benzo[f]quinazolin-1-one
PubChem CID135838199
Molecular FormulaC12H10IN3O
Molecular Weight339.14 g/mol
Exact Mass338.99
IUPAC Name3-amino-9-iodo-5,6-dihydro-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2c(c(=O)[nH]1)-c1cc(I)ccc1CC2
InChIInChI=1S/C12H10IN3O/c13-7-3-1-6-2-4-9-10(8(6)5-7)11(17)16-12(14)15-9/h1,3,5H,2,4H2,(H3,14,15,16,17)
InChIKeyHLVZKTWDLVFUCG-UHFFFAOYSA-N
XLogP1.72
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.14
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-9-iodo-5,6-dihydro-2H-benzo[f]quinazolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-9-iodo-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3-amino-9-iodo-5,6-dihydro-2H-benzo[f]quinazolin-1-one (CID 135838199) is 3-amino-9-iodo-5,6-dihydro-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3-amino-9-iodo-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3-amino-9-iodo-5,6-dihydro-2H-benzo[f]quinazolin-1-one is Nc1nc2c(c(=O)[nH]1)-c1cc(I)ccc1CC2.
What is the InChIKey of 3-amino-9-iodo-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The InChIKey is HLVZKTWDLVFUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10IN3O/c13-7-3-1-6-2-4-9-10(8(6)5-7)11(17)16-12(14)15-9/h1,3,5H,2,4H2,(H3,14,15,16,17).
What are the key properties of 3-amino-9-iodo-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
3-amino-9-iodo-5,6-dihydro-2H-benzo[f]quinazolin-1-one has a molecular weight of 339.14 g/mol, XLogP of 1.72, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-9-iodo-5,6-dihydro-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135838199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).