2-(2-iodophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one

C16H12INO4 — CID 634264

IUPAC2-(2-iodophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one
SMILESCOc1cc2nc(-c3ccccc3I)oc(=O)c2cc1OC
InChIInChI=1S/C16H12INO4/c1-20-13-7-10-12(8-14(13)21-2)18-15(22-16(10)19)9-5-3-4-6-11(9)17/h3-8H,1-2H3
InChIKeyHKRJBRGRGFMQJI-UHFFFAOYSA-N
MW409.18 g/mol
LogP3.48
Rot. Bonds3

About 2-(2-iodophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one

2-(2-iodophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one (PubChem CID 634264) has the molecular formula C16H12INO4 and a molecular weight of 409.18 g/mol. Its IUPAC name is 2-(2-iodophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(2-iodophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one
PubChem CID634264
Molecular FormulaC16H12INO4
Molecular Weight409.18 g/mol
Exact Mass408.98
IUPAC Name2-(2-iodophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one
SMILESCOc1cc2nc(-c3ccccc3I)oc(=O)c2cc1OC
InChIInChI=1S/C16H12INO4/c1-20-13-7-10-12(8-14(13)21-2)18-15(22-16(10)19)9-5-3-4-6-11(9)17/h3-8H,1-2H3
InChIKeyHKRJBRGRGFMQJI-UHFFFAOYSA-N
XLogP3.48
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.18
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-iodophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one?
The IUPAC name of 2-(2-iodophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one (CID 634264) is 2-(2-iodophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(2-iodophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(2-iodophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one is COc1cc2nc(-c3ccccc3I)oc(=O)c2cc1OC.
What is the InChIKey of 2-(2-iodophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one?
The InChIKey is HKRJBRGRGFMQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12INO4/c1-20-13-7-10-12(8-14(13)21-2)18-15(22-16(10)19)9-5-3-4-6-11(9)17/h3-8H,1-2H3.
What are the key properties of 2-(2-iodophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one?
2-(2-iodophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one has a molecular weight of 409.18 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one is sourced from PubChem (CID 634264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).