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

C17H12INO2 — CID 53329596

IUPAC6-iodo-2-[(E)-2-(4-methylphenyl)ethenyl]-3,1-benzoxazin-4-one
SMILESCc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)o2)cc1
InChIInChI=1S/C17H12INO2/c1-11-2-4-12(5-3-11)6-9-16-19-15-8-7-13(18)10-14(15)17(20)21-16/h2-10H,1H3/b9-6+
InChIKeyBYHQNHBRWPXNST-RMKNXTFCSA-N
MW389.19 g/mol
LogP4.27
Rot. Bonds2

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

6-iodo-2-[(E)-2-(4-methylphenyl)ethenyl]-3,1-benzoxazin-4-one (PubChem CID 53329596) has the molecular formula C17H12INO2 and a molecular weight of 389.19 g/mol. Its IUPAC name is 6-iodo-2-[(E)-2-(4-methylphenyl)ethenyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-iodo-2-[(E)-2-(4-methylphenyl)ethenyl]-3,1-benzoxazin-4-one
PubChem CID53329596
Molecular FormulaC17H12INO2
Molecular Weight389.19 g/mol
Exact Mass388.99
IUPAC Name6-iodo-2-[(E)-2-(4-methylphenyl)ethenyl]-3,1-benzoxazin-4-one
SMILESCc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)o2)cc1
InChIInChI=1S/C17H12INO2/c1-11-2-4-12(5-3-11)6-9-16-19-15-8-7-13(18)10-14(15)17(20)21-16/h2-10H,1H3/b9-6+
InChIKeyBYHQNHBRWPXNST-RMKNXTFCSA-N
XLogP4.27
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 54.27
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-phenylethenyl]-3,1-benzoxazin-4-one
CID 53329594
6-bromo-2-(2-phenylethenyl)-3,1-benzoxazin-4-one
CID 2878832
[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-[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
5-methyl-2-[(E)-2-[4-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]phenyl]ethenyl]-1,3-benzoxazole
CID 14876248
6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3392791
2-[2-(4-methylphenyl)ethenyl]-1,3-benzoxazin-4-one
CID 4885938
5-methyl-2-[(Z)-2-phenylethenyl]-1,3-benzoxazole
CID 95479673
6-ethyl-2-[(Z)-2-phenylethenyl]thieno[2,3-d][1,3]oxazin-4-one
CID 92993671
6-iodo-3-(3-methylphenyl)-2-[2-(3-methylphenyl)ethenyl]quinazolin-4-one
CID 3837973
2-methyl-6-(2-methyl-4-oxo-3,1-benzoxazin-6-yl)-3,1-benzoxazin-4-one
CID 541118

Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-[(E)-2-(4-methylphenyl)ethenyl]-3,1-benzoxazin-4-one?
The IUPAC name of 6-iodo-2-[(E)-2-(4-methylphenyl)ethenyl]-3,1-benzoxazin-4-one (CID 53329596) is 6-iodo-2-[(E)-2-(4-methylphenyl)ethenyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-iodo-2-[(E)-2-(4-methylphenyl)ethenyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 6-iodo-2-[(E)-2-(4-methylphenyl)ethenyl]-3,1-benzoxazin-4-one is Cc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)o2)cc1.
What is the InChIKey of 6-iodo-2-[(E)-2-(4-methylphenyl)ethenyl]-3,1-benzoxazin-4-one?
The InChIKey is BYHQNHBRWPXNST-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H12INO2/c1-11-2-4-12(5-3-11)6-9-16-19-15-8-7-13(18)10-14(15)17(20)21-16/h2-10H,1H3/b9-6+.
What are the key properties of 6-iodo-2-[(E)-2-(4-methylphenyl)ethenyl]-3,1-benzoxazin-4-one?
6-iodo-2-[(E)-2-(4-methylphenyl)ethenyl]-3,1-benzoxazin-4-one has a molecular weight of 389.19 g/mol, XLogP of 4.27, 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-(4-methylphenyl)ethenyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 53329596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).