6-iodo-3H-quinazolin-4-one

C8H5IN2O — CID 135401666

IUPAC6-iodo-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2ccc(I)cc12
InChIInChI=1S/C8H5IN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
InChIKeyPUGXMZKDRVGIHC-UHFFFAOYSA-N
MW272.05 g/mol
LogP1.53
Rot. Bonds

About 6-iodo-3H-quinazolin-4-one

6-iodo-3H-quinazolin-4-one (PubChem CID 135401666) has the molecular formula C8H5IN2O and a molecular weight of 272.05 g/mol. Its IUPAC name is 6-iodo-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-iodo-3H-quinazolin-4-one
PubChem CID135401666
Molecular FormulaC8H5IN2O
Molecular Weight272.05 g/mol
Exact Mass271.94
IUPAC Name6-iodo-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2ccc(I)cc12
InChIInChI=1S/C8H5IN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
InChIKeyPUGXMZKDRVGIHC-UHFFFAOYSA-N
XLogP1.53
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.05
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-iodo-3H-quinazolin-4-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 6-iodo-3H-quinazolin-4-one?
The IUPAC name of 6-iodo-3H-quinazolin-4-one (CID 135401666) is 6-iodo-3H-quinazolin-4-one.
What is the SMILES notation for 6-iodo-3H-quinazolin-4-one?
The canonical SMILES for 6-iodo-3H-quinazolin-4-one is O=c1[nH]cnc2ccc(I)cc12.
What is the InChIKey of 6-iodo-3H-quinazolin-4-one?
The InChIKey is PUGXMZKDRVGIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5IN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12).
What are the key properties of 6-iodo-3H-quinazolin-4-one?
6-iodo-3H-quinazolin-4-one has a molecular weight of 272.05 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3H-quinazolin-4-one is sourced from PubChem (CID 135401666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).