1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one

C10H9BrCl2O — CID 130837007

IUPAC1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1cccc(CBr)c1Cl
InChIInChI=1S/C10H9BrCl2O/c1-6(14)9(12)8-4-2-3-7(5-11)10(8)13/h2-4,9H,5H2,1H3
InChIKeyFNQDIPMBKLBGQF-UHFFFAOYSA-N
MW295.99 g/mol
LogP4.10
Rot. Bonds3

About 1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one

1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one (PubChem CID 130837007) has the molecular formula C10H9BrCl2O and a molecular weight of 295.99 g/mol. Its IUPAC name is 1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one.

Molecular Properties

Compound Name1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one
PubChem CID130837007
Molecular FormulaC10H9BrCl2O
Molecular Weight295.99 g/mol
Exact Mass293.92
IUPAC Name1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1cccc(CBr)c1Cl
InChIInChI=1S/C10H9BrCl2O/c1-6(14)9(12)8-4-2-3-7(5-11)10(8)13/h2-4,9H,5H2,1H3
InChIKeyFNQDIPMBKLBGQF-UHFFFAOYSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.99
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640557
2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 131474693
1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one
CID 130925789
1-[2-(bromomethyl)-4-hydroxyphenyl]-1-chloropropan-2-one
CID 131117385
1,3-bis(bromomethyl)-2-chlorobenzene
CID 612956
1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one
CID 118826731
1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one
CID 130936777
3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid
CID 170837652
3-bromo-4-(2,3-dichlorophenyl)pentan-2-one
CID 64719825
1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one
CID 131495674
2-[2-(1-chloro-2-oxopropyl)-6-iodophenyl]acetic acid
CID 131265388
2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656269

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one?
The IUPAC name of 1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one (CID 130837007) is 1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one.
What is the SMILES notation for 1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one?
The canonical SMILES for 1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one is CC(=O)C(Cl)c1cccc(CBr)c1Cl.
What is the InChIKey of 1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one?
The InChIKey is FNQDIPMBKLBGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrCl2O/c1-6(14)9(12)8-4-2-3-7(5-11)10(8)13/h2-4,9H,5H2,1H3.
What are the key properties of 1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one?
1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one has a molecular weight of 295.99 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one is sourced from PubChem (CID 130837007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).