5-chloro-3-[(2-fluoro-4-iodophenyl)methyl]-6-methyl-1,4-oxazin-2-one

C12H8ClFINO2 — CID 58112568

IUPAC5-chloro-3-[(2-fluoro-4-iodophenyl)methyl]-6-methyl-1,4-oxazin-2-one
SMILESCc1oc(=O)c(Cc2ccc(I)cc2F)nc1Cl
InChIInChI=1S/C12H8ClFINO2/c1-6-11(13)16-10(12(17)18-6)4-7-2-3-8(15)5-9(7)14/h2-3,5H,4H2,1H3
InChIKeyYGOBTSSGXFQDJT-UHFFFAOYSA-N
MW379.56 g/mol
LogP3.33
Rot. Bonds2

About 5-chloro-3-[(2-fluoro-4-iodophenyl)methyl]-6-methyl-1,4-oxazin-2-one

5-chloro-3-[(2-fluoro-4-iodophenyl)methyl]-6-methyl-1,4-oxazin-2-one (PubChem CID 58112568) has the molecular formula C12H8ClFINO2 and a molecular weight of 379.56 g/mol. Its IUPAC name is 5-chloro-3-[(2-fluoro-4-iodophenyl)methyl]-6-methyl-1,4-oxazin-2-one.

Molecular Properties

Compound Name5-chloro-3-[(2-fluoro-4-iodophenyl)methyl]-6-methyl-1,4-oxazin-2-one
PubChem CID58112568
Molecular FormulaC12H8ClFINO2
Molecular Weight379.56 g/mol
Exact Mass378.93
IUPAC Name5-chloro-3-[(2-fluoro-4-iodophenyl)methyl]-6-methyl-1,4-oxazin-2-one
SMILESCc1oc(=O)c(Cc2ccc(I)cc2F)nc1Cl
InChIInChI=1S/C12H8ClFINO2/c1-6-11(13)16-10(12(17)18-6)4-7-2-3-8(15)5-9(7)14/h2-3,5H,4H2,1H3
InChIKeyYGOBTSSGXFQDJT-UHFFFAOYSA-N
XLogP3.33
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.56
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-3-[(2-fluorophenyl)methyl]-6-methyl-1,4-oxazin-2-one
CID 58112579
2H-1,4-Oxazin-2-one, 5-chloro-6-methyl-3-phenyl-
CID 11401775
5-Chloro-6-methyl-3-(4-methylphenyl)-1,4-oxazin-2-one
CID 15641966
3-Benzyl-5-chloro-6-methyl-1,4-oxazin-2-one
CID 58112572
5-Chloro-3-[(4-iodophenyl)methyl]-6-methyl-1,4-oxazin-2-one
CID 58112581

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2-fluoro-4-iodophenyl)methyl]-6-methyl-1,4-oxazin-2-one?
The IUPAC name of 5-chloro-3-[(2-fluoro-4-iodophenyl)methyl]-6-methyl-1,4-oxazin-2-one (CID 58112568) is 5-chloro-3-[(2-fluoro-4-iodophenyl)methyl]-6-methyl-1,4-oxazin-2-one.
What is the SMILES notation for 5-chloro-3-[(2-fluoro-4-iodophenyl)methyl]-6-methyl-1,4-oxazin-2-one?
The canonical SMILES for 5-chloro-3-[(2-fluoro-4-iodophenyl)methyl]-6-methyl-1,4-oxazin-2-one is Cc1oc(=O)c(Cc2ccc(I)cc2F)nc1Cl.
What is the InChIKey of 5-chloro-3-[(2-fluoro-4-iodophenyl)methyl]-6-methyl-1,4-oxazin-2-one?
The InChIKey is YGOBTSSGXFQDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFINO2/c1-6-11(13)16-10(12(17)18-6)4-7-2-3-8(15)5-9(7)14/h2-3,5H,4H2,1H3.
What are the key properties of 5-chloro-3-[(2-fluoro-4-iodophenyl)methyl]-6-methyl-1,4-oxazin-2-one?
5-chloro-3-[(2-fluoro-4-iodophenyl)methyl]-6-methyl-1,4-oxazin-2-one has a molecular weight of 379.56 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2-fluoro-4-iodophenyl)methyl]-6-methyl-1,4-oxazin-2-one is sourced from PubChem (CID 58112568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).