3-amino-9-iodo-2H-benzo[f]quinazolin-1-one

C12H8IN3O — CID 135838216

IUPAC3-amino-9-iodo-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2ccc3ccc(I)cc3c2c(=O)[nH]1
InChIInChI=1S/C12H8IN3O/c13-7-3-1-6-2-4-9-10(8(6)5-7)11(17)16-12(14)15-9/h1-5H,(H3,14,15,16,17)
InChIKeyMIISFGLDHJRHGS-UHFFFAOYSA-N
MW337.12 g/mol
LogP2.26
Rot. Bonds

About 3-amino-9-iodo-2H-benzo[f]quinazolin-1-one

3-amino-9-iodo-2H-benzo[f]quinazolin-1-one (PubChem CID 135838216) has the molecular formula C12H8IN3O and a molecular weight of 337.12 g/mol. Its IUPAC name is 3-amino-9-iodo-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3-amino-9-iodo-2H-benzo[f]quinazolin-1-one
PubChem CID135838216
Molecular FormulaC12H8IN3O
Molecular Weight337.12 g/mol
Exact Mass336.97
IUPAC Name3-amino-9-iodo-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2ccc3ccc(I)cc3c2c(=O)[nH]1
InChIInChI=1S/C12H8IN3O/c13-7-3-1-6-2-4-9-10(8(6)5-7)11(17)16-12(14)15-9/h1-5H,(H3,14,15,16,17)
InChIKeyMIISFGLDHJRHGS-UHFFFAOYSA-N
XLogP2.26
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.12
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-9-iodo-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3-amino-9-iodo-2H-benzo[f]quinazolin-1-one (CID 135838216) is 3-amino-9-iodo-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3-amino-9-iodo-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3-amino-9-iodo-2H-benzo[f]quinazolin-1-one is Nc1nc2ccc3ccc(I)cc3c2c(=O)[nH]1.
What is the InChIKey of 3-amino-9-iodo-2H-benzo[f]quinazolin-1-one?
The InChIKey is MIISFGLDHJRHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8IN3O/c13-7-3-1-6-2-4-9-10(8(6)5-7)11(17)16-12(14)15-9/h1-5H,(H3,14,15,16,17).
What are the key properties of 3-amino-9-iodo-2H-benzo[f]quinazolin-1-one?
3-amino-9-iodo-2H-benzo[f]quinazolin-1-one has a molecular weight of 337.12 g/mol, XLogP of 2.26, 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-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135838216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).