2-bromo-3-(2-chloro-5-methylphenyl)-1-cyclopropylpropan-1-one

C13H14BrClO — CID 107627439

IUPAC2-bromo-3-(2-chloro-5-methylphenyl)-1-cyclopropylpropan-1-one
SMILESCc1ccc(Cl)c(CC(Br)C(=O)C2CC2)c1
InChIInChI=1S/C13H14BrClO/c1-8-2-5-12(15)10(6-8)7-11(14)13(16)9-3-4-9/h2,5-6,9,11H,3-4,7H2,1H3
InChIKeyWNRLBVNAKRVOJX-UHFFFAOYSA-N
MW301.61 g/mol
LogP3.93
Rot. Bonds4

About 2-bromo-3-(2-chloro-5-methylphenyl)-1-cyclopropylpropan-1-one

2-bromo-3-(2-chloro-5-methylphenyl)-1-cyclopropylpropan-1-one (PubChem CID 107627439) has the molecular formula C13H14BrClO and a molecular weight of 301.61 g/mol. Its IUPAC name is 2-bromo-3-(2-chloro-5-methylphenyl)-1-cyclopropylpropan-1-one.

Molecular Properties

Compound Name2-bromo-3-(2-chloro-5-methylphenyl)-1-cyclopropylpropan-1-one
PubChem CID107627439
Molecular FormulaC13H14BrClO
Molecular Weight301.61 g/mol
Exact Mass299.99
IUPAC Name2-bromo-3-(2-chloro-5-methylphenyl)-1-cyclopropylpropan-1-one
SMILESCc1ccc(Cl)c(CC(Br)C(=O)C2CC2)c1
InChIInChI=1S/C13H14BrClO/c1-8-2-5-12(15)10(6-8)7-11(14)13(16)9-3-4-9/h2,5-6,9,11H,3-4,7H2,1H3
InChIKeyWNRLBVNAKRVOJX-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.61
LogP ≤ 53.93
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

2-bromo-3-(2-chloro-4-fluorophenyl)-1-cyclopropylpropan-1-one
CID 62394988
2-bromo-3-(2-bromo-4-chlorophenyl)-1-cyclopropylpropan-1-one
CID 81274630
2-chloro-3-(2-chloro-5-methylphenyl)propanamide
CID 107627819
(2S)-2-amino-3-(2-chloro-5-methylphenyl)propanoic acid
CID 130839032
1-(2-chloro-5-methylphenyl)propan-2-one
CID 58483794
2-bromo-3-(2-chloro-4-methylphenyl)propanamide
CID 104512971
methyl 2-(2-chloro-5-methylphenyl)acetate
CID 86187737
2-bromo-1-(2-bromo-5-methylphenyl)pentan-3-one
CID 82758482
N-(2-chloro-5-methylphenyl)cyclopropanecarboxamide
CID 70795609
3-(2-chloro-5-methylphenoxy)-1-cyclopropylpropan-1-one
CID 92931184
1-cyclobutyl-3-(2,4-dimethylphenyl)-2-methylpropan-1-one
CID 143639274
2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one
CID 62394273

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(2-chloro-5-methylphenyl)-1-cyclopropylpropan-1-one?
The IUPAC name of 2-bromo-3-(2-chloro-5-methylphenyl)-1-cyclopropylpropan-1-one (CID 107627439) is 2-bromo-3-(2-chloro-5-methylphenyl)-1-cyclopropylpropan-1-one.
What is the SMILES notation for 2-bromo-3-(2-chloro-5-methylphenyl)-1-cyclopropylpropan-1-one?
The canonical SMILES for 2-bromo-3-(2-chloro-5-methylphenyl)-1-cyclopropylpropan-1-one is Cc1ccc(Cl)c(CC(Br)C(=O)C2CC2)c1.
What is the InChIKey of 2-bromo-3-(2-chloro-5-methylphenyl)-1-cyclopropylpropan-1-one?
The InChIKey is WNRLBVNAKRVOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClO/c1-8-2-5-12(15)10(6-8)7-11(14)13(16)9-3-4-9/h2,5-6,9,11H,3-4,7H2,1H3.
What are the key properties of 2-bromo-3-(2-chloro-5-methylphenyl)-1-cyclopropylpropan-1-one?
2-bromo-3-(2-chloro-5-methylphenyl)-1-cyclopropylpropan-1-one has a molecular weight of 301.61 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(2-chloro-5-methylphenyl)-1-cyclopropylpropan-1-one is sourced from PubChem (CID 107627439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).