1-bromo-3-(4-chloro-3-iodophenyl)propan-2-one

C9H7BrClIO — CID 131054560

IUPAC1-bromo-3-(4-chloro-3-iodophenyl)propan-2-one
SMILESO=C(CBr)Cc1ccc(Cl)c(I)c1
InChIInChI=1S/C9H7BrClIO/c10-5-7(13)3-6-1-2-8(11)9(12)4-6/h1-2,4H,3,5H2
InChIKeyISYVKPLEXIFDII-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.45
Rot. Bonds3

About 1-bromo-3-(4-chloro-3-iodophenyl)propan-2-one

1-bromo-3-(4-chloro-3-iodophenyl)propan-2-one (PubChem CID 131054560) has the molecular formula C9H7BrClIO and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-bromo-3-(4-chloro-3-iodophenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(4-chloro-3-iodophenyl)propan-2-one
PubChem CID131054560
Molecular FormulaC9H7BrClIO
Molecular Weight373.42 g/mol
Exact Mass371.84
IUPAC Name1-bromo-3-(4-chloro-3-iodophenyl)propan-2-one
SMILESO=C(CBr)Cc1ccc(Cl)c(I)c1
InChIInChI=1S/C9H7BrClIO/c10-5-7(13)3-6-1-2-8(11)9(12)4-6/h1-2,4H,3,5H2
InChIKeyISYVKPLEXIFDII-UHFFFAOYSA-N
XLogP3.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.45
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-bromo-3-(3-chloro-4-sulfanylphenyl)propan-2-one
CID 130926112
1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 131189515
1-bromo-3-(4-iodo-3-methylsulfanylphenyl)propan-2-one
CID 166641920
1-bromo-3-(4-ethoxy-3-iodophenyl)propan-2-one
CID 134616783
2-[5-(3-bromo-2-oxopropyl)-2-chlorophenyl]-2-hydroxyacetic acid
CID 134656010
1-bromo-3-[3-chloro-4-(difluoromethyl)phenyl]propan-2-one
CID 134616532
1-bromo-3-[3-chloro-4-(fluoromethoxy)phenyl]propan-2-one
CID 134616533
4-(3-bromopropyl)-1-chloro-2-iodobenzene
CID 118818875
1-bromo-3-(4-bromo-3-sulfanylphenyl)propan-2-one
CID 130894138
1-(4-aminophenyl)-3-bromopropan-2-one
CID 130951601
1-[3,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 118815383
1-(3-bromo-4-iodophenyl)-3-chloropropan-2-one
CID 118854825

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-chloro-3-iodophenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(4-chloro-3-iodophenyl)propan-2-one (CID 131054560) is 1-bromo-3-(4-chloro-3-iodophenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(4-chloro-3-iodophenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(4-chloro-3-iodophenyl)propan-2-one is O=C(CBr)Cc1ccc(Cl)c(I)c1.
What is the InChIKey of 1-bromo-3-(4-chloro-3-iodophenyl)propan-2-one?
The InChIKey is ISYVKPLEXIFDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClIO/c10-5-7(13)3-6-1-2-8(11)9(12)4-6/h1-2,4H,3,5H2.
What are the key properties of 1-bromo-3-(4-chloro-3-iodophenyl)propan-2-one?
1-bromo-3-(4-chloro-3-iodophenyl)propan-2-one has a molecular weight of 373.42 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-chloro-3-iodophenyl)propan-2-one is sourced from PubChem (CID 131054560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).