1-(2-bromo-4-iodophenyl)-1-chloropropan-2-one

C9H7BrClIO — CID 130894281

IUPAC1-(2-bromo-4-iodophenyl)-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1ccc(I)cc1Br
InChIInChI=1S/C9H7BrClIO/c1-5(13)9(11)7-3-2-6(12)4-8(7)10/h2-4,9H,1H3
InChIKeyGHBRKBTUJWFUJQ-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.92
Rot. Bonds2

About 1-(2-bromo-4-iodophenyl)-1-chloropropan-2-one

1-(2-bromo-4-iodophenyl)-1-chloropropan-2-one (PubChem CID 130894281) has the molecular formula C9H7BrClIO and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-(2-bromo-4-iodophenyl)-1-chloropropan-2-one.

Molecular Properties

Compound Name1-(2-bromo-4-iodophenyl)-1-chloropropan-2-one
PubChem CID130894281
Molecular FormulaC9H7BrClIO
Molecular Weight373.42 g/mol
Exact Mass371.84
IUPAC Name1-(2-bromo-4-iodophenyl)-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1ccc(I)cc1Br
InChIInChI=1S/C9H7BrClIO/c1-5(13)9(11)7-3-2-6(12)4-8(7)10/h2-4,9H,1H3
InChIKeyGHBRKBTUJWFUJQ-UHFFFAOYSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-5-iodophenyl)-1-chloropropan-2-one
CID 130867111
1-chloro-1-(4-iodo-2-methylphenyl)propan-2-one
CID 131034107
1-chloro-1-(2-iodo-4-sulfanylphenyl)propan-2-one
CID 131095379
1-bromo-1-(2,4-diiodophenyl)propan-2-one
CID 130766612
1-(4-bromo-2-ethylphenyl)-1-chloropropan-2-one
CID 131028955
3-bromo-4-(2-chloro-5-iodophenyl)pentan-2-one
CID 130499593
1-chloro-1-[4-(chloromethyl)-2-iodophenyl]propan-2-one
CID 130783196
2-bromo-1-(2-bromo-4-iodophenyl)propan-1-one
CID 118838052
2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656245
1-chloro-1-(2-chloro-4-hydroxyphenyl)propan-2-one
CID 131092330
2-(1-bromo-2-oxopropyl)-5-iodobenzaldehyde
CID 130938193
1-[2-(bromomethyl)-4-hydroxyphenyl]-1-chloropropan-2-one
CID 131117385

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-iodophenyl)-1-chloropropan-2-one?
The IUPAC name of 1-(2-bromo-4-iodophenyl)-1-chloropropan-2-one (CID 130894281) is 1-(2-bromo-4-iodophenyl)-1-chloropropan-2-one.
What is the SMILES notation for 1-(2-bromo-4-iodophenyl)-1-chloropropan-2-one?
The canonical SMILES for 1-(2-bromo-4-iodophenyl)-1-chloropropan-2-one is CC(=O)C(Cl)c1ccc(I)cc1Br.
What is the InChIKey of 1-(2-bromo-4-iodophenyl)-1-chloropropan-2-one?
The InChIKey is GHBRKBTUJWFUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClIO/c1-5(13)9(11)7-3-2-6(12)4-8(7)10/h2-4,9H,1H3.
What are the key properties of 1-(2-bromo-4-iodophenyl)-1-chloropropan-2-one?
1-(2-bromo-4-iodophenyl)-1-chloropropan-2-one has a molecular weight of 373.42 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-iodophenyl)-1-chloropropan-2-one is sourced from PubChem (CID 130894281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).