1-[5-(bromomethyl)-2-chlorophenyl]-3-chloropropan-2-one

C10H9BrCl2O — CID 131277844

IUPAC1-[5-(bromomethyl)-2-chlorophenyl]-3-chloropropan-2-one
SMILESO=C(CCl)Cc1cc(CBr)ccc1Cl
InChIInChI=1S/C10H9BrCl2O/c11-5-7-1-2-10(13)8(3-7)4-9(14)6-12/h1-3H,4-6H2
InChIKeyBMHIBLFTGCVKBZ-UHFFFAOYSA-N
MW295.99 g/mol
LogP3.59
Rot. Bonds4

About 1-[5-(bromomethyl)-2-chlorophenyl]-3-chloropropan-2-one

1-[5-(bromomethyl)-2-chlorophenyl]-3-chloropropan-2-one (PubChem CID 131277844) has the molecular formula C10H9BrCl2O and a molecular weight of 295.99 g/mol. Its IUPAC name is 1-[5-(bromomethyl)-2-chlorophenyl]-3-chloropropan-2-one.

Molecular Properties

Compound Name1-[5-(bromomethyl)-2-chlorophenyl]-3-chloropropan-2-one
PubChem CID131277844
Molecular FormulaC10H9BrCl2O
Molecular Weight295.99 g/mol
Exact Mass293.92
IUPAC Name1-[5-(bromomethyl)-2-chlorophenyl]-3-chloropropan-2-one
SMILESO=C(CCl)Cc1cc(CBr)ccc1Cl
InChIInChI=1S/C10H9BrCl2O/c11-5-7-1-2-10(13)8(3-7)4-9(14)6-12/h1-3H,4-6H2
InChIKeyBMHIBLFTGCVKBZ-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.99
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[5-(bromomethyl)-2-chlorophenyl]-3-chloropropan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-(bromomethyl)-2-chlorophenyl]propan-2-one
CID 131096498
1-[5-(bromomethyl)-2-(difluoromethoxy)phenyl]-3-chloropropan-2-one
CID 166641260
1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one
CID 131573477
1-chloro-3-(4-chloro-3-methylsulfanylphenyl)propan-2-one
CID 170836873
1-[4-(bromomethyl)-3-methylsulfanylphenyl]-3-chloropropan-2-one
CID 131410939
1-bromo-3-[5-(bromomethyl)-2-sulfanylphenyl]propan-2-one
CID 134616839
1-[3-amino-5-(bromomethyl)phenyl]-3-chloropropan-2-one
CID 118832362
4-(bromomethyl)-1,2-dichlorobenzene;zinc
CID 67230004
1-(3-bromo-4-iodophenyl)-3-chloropropan-2-one
CID 118854825
[4-(bromomethyl)-2-chlorophenyl]-(2,4-dichlorophenyl)methanone
CID 15065209
[5-(bromomethyl)-2-chlorophenyl]boronic acid
CID 164890727
2-[3,6-dichloro-2-(3-chloro-2-oxopropyl)phenyl]acetic acid
CID 57107813

Frequently Asked Questions

What is the IUPAC name of 1-[5-(bromomethyl)-2-chlorophenyl]-3-chloropropan-2-one?
The IUPAC name of 1-[5-(bromomethyl)-2-chlorophenyl]-3-chloropropan-2-one (CID 131277844) is 1-[5-(bromomethyl)-2-chlorophenyl]-3-chloropropan-2-one.
What is the SMILES notation for 1-[5-(bromomethyl)-2-chlorophenyl]-3-chloropropan-2-one?
The canonical SMILES for 1-[5-(bromomethyl)-2-chlorophenyl]-3-chloropropan-2-one is O=C(CCl)Cc1cc(CBr)ccc1Cl.
What is the InChIKey of 1-[5-(bromomethyl)-2-chlorophenyl]-3-chloropropan-2-one?
The InChIKey is BMHIBLFTGCVKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrCl2O/c11-5-7-1-2-10(13)8(3-7)4-9(14)6-12/h1-3H,4-6H2.
What are the key properties of 1-[5-(bromomethyl)-2-chlorophenyl]-3-chloropropan-2-one?
1-[5-(bromomethyl)-2-chlorophenyl]-3-chloropropan-2-one has a molecular weight of 295.99 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(bromomethyl)-2-chlorophenyl]-3-chloropropan-2-one is sourced from PubChem (CID 131277844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).