6-iodo-4aH-quinazolin-4-one

C8H5IN2O — CID 122130906

IUPAC6-iodo-4aH-quinazolin-4-one
SMILESO=C1N=CN=C2C=CC(I)=CC12
InChIInChI=1S/C8H5IN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4,6H
InChIKeyKQRQGLYCEMZHSD-UHFFFAOYSA-N
MW272.05 g/mol
LogP1.50
Rot. Bonds

About 6-iodo-4aH-quinazolin-4-one

6-iodo-4aH-quinazolin-4-one (PubChem CID 122130906) has the molecular formula C8H5IN2O and a molecular weight of 272.05 g/mol. Its IUPAC name is 6-iodo-4aH-quinazolin-4-one.

Molecular Properties

Compound Name6-iodo-4aH-quinazolin-4-one
PubChem CID122130906
Molecular FormulaC8H5IN2O
Molecular Weight272.05 g/mol
Exact Mass271.94
IUPAC Name6-iodo-4aH-quinazolin-4-one
SMILESO=C1N=CN=C2C=CC(I)=CC12
InChIInChI=1S/C8H5IN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4,6H
InChIKeyKQRQGLYCEMZHSD-UHFFFAOYSA-N
XLogP1.50
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.05
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-5-iodo-4(4aH)-quinazolinone
CID 374002
7-Fluoroquinazolin-4(4aH)-one
CID 71304042
2-chloro-7-fluoro-4aH-quinazolin-4-one
CID 71302517
2-chloro-6-fluoro-4aH-quinazolin-4-one
CID 71650346
6-Fluoro-4(4aH)-quinazolinone
CID 71650446
7-fluoro-6-methyl-4aH-quinazolin-4-one
CID 72245701
5,8-difluoro-4aH-quinazolin-4-one
CID 72534678
7-(trifluoromethyl)-4aH-quinazolin-4-one
CID 72733956
6-(trifluoromethyl)-4aH-quinazolin-4-one
CID 72737856
5,7-difluoro-4aH-quinazolin-4-one
CID 73158524
7-fluoro-2-methyl-4aH-quinazolin-4-one
CID 75216199
5-fluoro-4aH-quinazolin-4-one
CID 77520033

Frequently Asked Questions

What is the IUPAC name of 6-iodo-4aH-quinazolin-4-one?
The IUPAC name of 6-iodo-4aH-quinazolin-4-one (CID 122130906) is 6-iodo-4aH-quinazolin-4-one.
What is the SMILES notation for 6-iodo-4aH-quinazolin-4-one?
The canonical SMILES for 6-iodo-4aH-quinazolin-4-one is O=C1N=CN=C2C=CC(I)=CC12.
What is the InChIKey of 6-iodo-4aH-quinazolin-4-one?
The InChIKey is KQRQGLYCEMZHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5IN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4,6H.
What are the key properties of 6-iodo-4aH-quinazolin-4-one?
6-iodo-4aH-quinazolin-4-one has a molecular weight of 272.05 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-4aH-quinazolin-4-one is sourced from PubChem (CID 122130906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).