1-(3-chloro-4-iodo-5-methoxyphenyl)ethanone

C9H8ClIO2 — CID 171002773

IUPAC1-(3-chloro-4-iodo-5-methoxyphenyl)ethanone
SMILESCOc1cc(C(C)=O)cc(Cl)c1I
InChIInChI=1S/C9H8ClIO2/c1-5(12)6-3-7(10)9(11)8(4-6)13-2/h3-4H,1-2H3
InChIKeyIUEAKSFWYSIGSB-UHFFFAOYSA-N
MW310.52 g/mol
LogP3.16
Rot. Bonds2

About 1-(3-chloro-4-iodo-5-methoxyphenyl)ethanone

1-(3-chloro-4-iodo-5-methoxyphenyl)ethanone (PubChem CID 171002773) has the molecular formula C9H8ClIO2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 1-(3-chloro-4-iodo-5-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-iodo-5-methoxyphenyl)ethanone
PubChem CID171002773
Molecular FormulaC9H8ClIO2
Molecular Weight310.52 g/mol
Exact Mass309.93
IUPAC Name1-(3-chloro-4-iodo-5-methoxyphenyl)ethanone
SMILESCOc1cc(C(C)=O)cc(Cl)c1I
InChIInChI=1S/C9H8ClIO2/c1-5(12)6-3-7(10)9(11)8(4-6)13-2/h3-4H,1-2H3
InChIKeyIUEAKSFWYSIGSB-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.52
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
1-(3,5-dimethoxy-4-methylphenyl)ethanone
CID 20697318
5-acetyl-3-chloro-2-iodobenzaldehyde
CID 171002056
1-[3-iodo-5-methoxy-4-(trifluoromethyl)phenyl]ethanone
CID 131309524
1-(4-bromo-3-chloro-5-iodophenyl)ethanone
CID 171001104
3,4-dichloro-5-methoxybenzoyl chloride
CID 21483940
1-[3-chloro-5-(difluoromethoxy)-4-methylphenyl]ethanone
CID 171006356
1-(4-amino-3-methoxy-5-methylphenyl)ethanone
CID 54447839
1-(4-bromo-3-methoxy-5-methylphenyl)ethanone
CID 84801903
1-[5-(difluoromethyl)-2-iodo-3-methoxyphenyl]ethanone
CID 131590701
3-chloro-N-(4-iodo-3,5-dimethylphenyl)-4-methoxybenzamide
CID 17313445
1-(5-iodo-6-methoxynaphthalen-2-yl)ethanone
CID 163524039

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-iodo-5-methoxyphenyl)ethanone?
The IUPAC name of 1-(3-chloro-4-iodo-5-methoxyphenyl)ethanone (CID 171002773) is 1-(3-chloro-4-iodo-5-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-chloro-4-iodo-5-methoxyphenyl)ethanone?
The canonical SMILES for 1-(3-chloro-4-iodo-5-methoxyphenyl)ethanone is COc1cc(C(C)=O)cc(Cl)c1I.
What is the InChIKey of 1-(3-chloro-4-iodo-5-methoxyphenyl)ethanone?
The InChIKey is IUEAKSFWYSIGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClIO2/c1-5(12)6-3-7(10)9(11)8(4-6)13-2/h3-4H,1-2H3.
What are the key properties of 1-(3-chloro-4-iodo-5-methoxyphenyl)ethanone?
1-(3-chloro-4-iodo-5-methoxyphenyl)ethanone has a molecular weight of 310.52 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-iodo-5-methoxyphenyl)ethanone is sourced from PubChem (CID 171002773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).