1-[3-ethenyl-4-(2-iodoacetyl)phenyl]-2-iodoethanone

C12H10I2O2 — CID 88552809

IUPAC1-[3-ethenyl-4-(2-iodoacetyl)phenyl]-2-iodoethanone
SMILESC=Cc1cc(C(=O)CI)ccc1C(=O)CI
InChIInChI=1S/C12H10I2O2/c1-2-8-5-9(11(15)6-13)3-4-10(8)12(16)7-14/h2-5H,1,6-7H2
InChIKeyPGHHVVKEQKHLJV-UHFFFAOYSA-N
MW440.02 g/mol
LogP3.57
Rot. Bonds5

About 1-[3-ethenyl-4-(2-iodoacetyl)phenyl]-2-iodoethanone

1-[3-ethenyl-4-(2-iodoacetyl)phenyl]-2-iodoethanone (PubChem CID 88552809) has the molecular formula C12H10I2O2 and a molecular weight of 440.02 g/mol. Its IUPAC name is 1-[3-ethenyl-4-(2-iodoacetyl)phenyl]-2-iodoethanone.

Molecular Properties

Compound Name1-[3-ethenyl-4-(2-iodoacetyl)phenyl]-2-iodoethanone
PubChem CID88552809
Molecular FormulaC12H10I2O2
Molecular Weight440.02 g/mol
Exact Mass439.88
IUPAC Name1-[3-ethenyl-4-(2-iodoacetyl)phenyl]-2-iodoethanone
SMILESC=Cc1cc(C(=O)CI)ccc1C(=O)CI
InChIInChI=1S/C12H10I2O2/c1-2-8-5-9(11(15)6-13)3-4-10(8)12(16)7-14/h2-5H,1,6-7H2
InChIKeyPGHHVVKEQKHLJV-UHFFFAOYSA-N
XLogP3.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.02
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethenylterephthalic acid
CID 21087698
1-(3-ethenyl-4-hydroxyphenyl)-3-phenylpropane-1,3-dione
CID 67570155
1-(4-amino-3-ethenylphenyl)propan-1-one
CID 175309037
1-(3-bromophenyl)-2-iodoethanone
CID 22380807
4-(2-iodoacetyl)benzoic acid
CID 21257977
2-ethenyl-4-iodobenzoic acid
CID 147251599
2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone
CID 22137990
1-[3-ethenyl-4-(hydroxymethyl)phenyl]ethanone
CID 130130966
2-ethenyl-4-fluorobenzamide
CID 122232501
prop-2-enyl 4-[4-(3-chloropropoxy)-2-ethenylphenyl]-4-oxobutanoate
CID 153254297
1-(4-amino-3-ethenylphenyl)ethanone
CID 71501022
4-chloro-2-ethenylbenzamide
CID 15111018

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethenyl-4-(2-iodoacetyl)phenyl]-2-iodoethanone?
The IUPAC name of 1-[3-ethenyl-4-(2-iodoacetyl)phenyl]-2-iodoethanone (CID 88552809) is 1-[3-ethenyl-4-(2-iodoacetyl)phenyl]-2-iodoethanone.
What is the SMILES notation for 1-[3-ethenyl-4-(2-iodoacetyl)phenyl]-2-iodoethanone?
The canonical SMILES for 1-[3-ethenyl-4-(2-iodoacetyl)phenyl]-2-iodoethanone is C=Cc1cc(C(=O)CI)ccc1C(=O)CI.
What is the InChIKey of 1-[3-ethenyl-4-(2-iodoacetyl)phenyl]-2-iodoethanone?
The InChIKey is PGHHVVKEQKHLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10I2O2/c1-2-8-5-9(11(15)6-13)3-4-10(8)12(16)7-14/h2-5H,1,6-7H2.
What are the key properties of 1-[3-ethenyl-4-(2-iodoacetyl)phenyl]-2-iodoethanone?
1-[3-ethenyl-4-(2-iodoacetyl)phenyl]-2-iodoethanone has a molecular weight of 440.02 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethenyl-4-(2-iodoacetyl)phenyl]-2-iodoethanone is sourced from PubChem (CID 88552809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).