6-iodo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one

C16H10INO2 — CID 53329594

IUPAC6-iodo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(/C=C/c2ccccc2)nc2ccc(I)cc12
InChIInChI=1S/C16H10INO2/c17-12-7-8-14-13(10-12)16(19)20-15(18-14)9-6-11-4-2-1-3-5-11/h1-10H/b9-6+
InChIKeyWWEOESMSMIXBJS-RMKNXTFCSA-N
MW375.17 g/mol
LogP3.96
Rot. Bonds2

About 6-iodo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one

6-iodo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one (PubChem CID 53329594) has the molecular formula C16H10INO2 and a molecular weight of 375.17 g/mol. Its IUPAC name is 6-iodo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-iodo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one
PubChem CID53329594
Molecular FormulaC16H10INO2
Molecular Weight375.17 g/mol
Exact Mass374.98
IUPAC Name6-iodo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(/C=C/c2ccccc2)nc2ccc(I)cc12
InChIInChI=1S/C16H10INO2/c17-12-7-8-14-13(10-12)16(19)20-15(18-14)9-6-11-4-2-1-3-5-11/h1-10H/b9-6+
InChIKeyWWEOESMSMIXBJS-RMKNXTFCSA-N
XLogP3.96
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.17
LogP ≤ 53.96
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

6-iodo-2-[(E)-2-(4-methylphenyl)ethenyl]-3,1-benzoxazin-4-one
CID 53329596
6-bromo-2-(2-phenylethenyl)-3,1-benzoxazin-4-one
CID 2878832
6-ethyl-2-[(Z)-2-phenylethenyl]thieno[2,3-d][1,3]oxazin-4-one
CID 92993671
2-[2-(4-nitrophenyl)ethenyl]-6-[[2-[2-(4-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one
CID 3106708
[2-[2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 626222
2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxy-3,1-benzoxazin-4-one
CID 54292298
2-[(E)-2-[3,4-bis(difluoromethoxy)phenyl]ethenyl]-3,1-benzoxazin-4-one
CID 51346976
2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodo-3-phenylquinazolin-4-one
CID 135422617
5-methyl-2-[(E)-2-phenylethenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 82338003
5,8-dichloro-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one
CID 134096982
[2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 2915188
4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid
CID 46901723

Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one?
The IUPAC name of 6-iodo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one (CID 53329594) is 6-iodo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-iodo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 6-iodo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one is O=c1oc(/C=C/c2ccccc2)nc2ccc(I)cc12.
What is the InChIKey of 6-iodo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one?
The InChIKey is WWEOESMSMIXBJS-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H10INO2/c17-12-7-8-14-13(10-12)16(19)20-15(18-14)9-6-11-4-2-1-3-5-11/h1-10H/b9-6+.
What are the key properties of 6-iodo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one?
6-iodo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one has a molecular weight of 375.17 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 53329594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).