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

C8H4ClIN2O — CID 136641881

IUPAC7-chloro-6-iodo-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(Cl)c(I)cc12
InChIInChI=1S/C8H4ClIN2O/c9-5-2-7-4(1-6(5)10)8(13)12-3-11-7/h1-3H,(H,11,12,13)
InChIKeyMJLGSGRUTPFEGE-UHFFFAOYSA-N
MW306.49 g/mol
LogP2.18
Rot. Bonds

About 7-chloro-6-iodo-3H-quinazolin-4-one

7-chloro-6-iodo-3H-quinazolin-4-one (PubChem CID 136641881) has the molecular formula C8H4ClIN2O and a molecular weight of 306.49 g/mol. Its IUPAC name is 7-chloro-6-iodo-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-6-iodo-3H-quinazolin-4-one
PubChem CID136641881
Molecular FormulaC8H4ClIN2O
Molecular Weight306.49 g/mol
Exact Mass305.91
IUPAC Name7-chloro-6-iodo-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(Cl)c(I)cc12
InChIInChI=1S/C8H4ClIN2O/c9-5-2-7-4(1-6(5)10)8(13)12-3-11-7/h1-3H,(H,11,12,13)
InChIKeyMJLGSGRUTPFEGE-UHFFFAOYSA-N
XLogP2.18
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-iodo-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-6-iodo-3H-quinazolin-4-one (CID 136641881) is 7-chloro-6-iodo-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-6-iodo-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-6-iodo-3H-quinazolin-4-one is O=c1[nH]cnc2cc(Cl)c(I)cc12.
What is the InChIKey of 7-chloro-6-iodo-3H-quinazolin-4-one?
The InChIKey is MJLGSGRUTPFEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClIN2O/c9-5-2-7-4(1-6(5)10)8(13)12-3-11-7/h1-3H,(H,11,12,13).
What are the key properties of 7-chloro-6-iodo-3H-quinazolin-4-one?
7-chloro-6-iodo-3H-quinazolin-4-one has a molecular weight of 306.49 g/mol, XLogP of 2.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-iodo-3H-quinazolin-4-one is sourced from PubChem (CID 136641881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).