6,8-diiodo-8H-quinazolin-4-one

C8H4I2N2O — CID 76844821

IUPAC6,8-diiodo-8H-quinazolin-4-one
SMILESO=C1N=CN=C2C1=CC(I)=CC2I
InChIInChI=1S/C8H4I2N2O/c9-4-1-5-7(6(10)2-4)11-3-12-8(5)13/h1-3,6H
InChIKeyXBBKCOKLJTZYIE-UHFFFAOYSA-N
MW397.94 g/mol
LogP2.06
Rot. Bonds

About 6,8-diiodo-8H-quinazolin-4-one

6,8-diiodo-8H-quinazolin-4-one (PubChem CID 76844821) has the molecular formula C8H4I2N2O and a molecular weight of 397.94 g/mol. Its IUPAC name is 6,8-diiodo-8H-quinazolin-4-one.

Molecular Properties

Compound Name6,8-diiodo-8H-quinazolin-4-one
PubChem CID76844821
Molecular FormulaC8H4I2N2O
Molecular Weight397.94 g/mol
Exact Mass397.84
IUPAC Name6,8-diiodo-8H-quinazolin-4-one
SMILESO=C1N=CN=C2C1=CC(I)=CC2I
InChIInChI=1S/C8H4I2N2O/c9-4-1-5-7(6(10)2-4)11-3-12-8(5)13/h1-3,6H
InChIKeyXBBKCOKLJTZYIE-UHFFFAOYSA-N
XLogP2.06
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.94
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-8H-quinazolin-4-one
CID 90734363
8-fluoro-8H-quinazolin-4-one
CID 76845720
6-chloro-8H-quinazolin-4-one
CID 91196558
6-iodo-8H-quinazolin-4-one
CID 91423193
6-bromo-8H-quinazolin-4-one
CID 91607100
6,7-dimethyl-8H-quinazolin-4-one
CID 123737560
5-Iodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione
CID 141320841
6,13-Diiodo-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,4,6,8,11,13,15-heptaene-3,10-dione
CID 141320844
Cyclopenta[g]quinazolin-4-one
CID 160715150
8-iodo-7-methyl-8H-quinazolin-4-one
CID 71304100
8-Methylidenequinazolin-4-one
CID 71304104
6-iodo-6H-quinazolin-4-one
CID 72207379

Frequently Asked Questions

What is the IUPAC name of 6,8-diiodo-8H-quinazolin-4-one?
The IUPAC name of 6,8-diiodo-8H-quinazolin-4-one (CID 76844821) is 6,8-diiodo-8H-quinazolin-4-one.
What is the SMILES notation for 6,8-diiodo-8H-quinazolin-4-one?
The canonical SMILES for 6,8-diiodo-8H-quinazolin-4-one is O=C1N=CN=C2C1=CC(I)=CC2I.
What is the InChIKey of 6,8-diiodo-8H-quinazolin-4-one?
The InChIKey is XBBKCOKLJTZYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4I2N2O/c9-4-1-5-7(6(10)2-4)11-3-12-8(5)13/h1-3,6H.
What are the key properties of 6,8-diiodo-8H-quinazolin-4-one?
6,8-diiodo-8H-quinazolin-4-one has a molecular weight of 397.94 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-diiodo-8H-quinazolin-4-one is sourced from PubChem (CID 76844821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).