1-bromo-3-(2-chloropropan-2-yl)-5-methylbenzene

C10H12BrCl — CID 159521418

IUPAC1-bromo-3-(2-chloropropan-2-yl)-5-methylbenzene
SMILESCc1cc(Br)cc(C(C)(C)Cl)c1
InChIInChI=1S/C10H12BrCl/c1-7-4-8(10(2,3)12)6-9(11)5-7/h4-6H,1-3H3
InChIKeyMBVRWLWCYGUUNJ-UHFFFAOYSA-N
MW247.56 g/mol
LogP4.23
Rot. Bonds1

About 1-bromo-3-(2-chloropropan-2-yl)-5-methylbenzene

1-bromo-3-(2-chloropropan-2-yl)-5-methylbenzene (PubChem CID 159521418) has the molecular formula C10H12BrCl and a molecular weight of 247.56 g/mol. Its IUPAC name is 1-bromo-3-(2-chloropropan-2-yl)-5-methylbenzene.

Molecular Properties

Compound Name1-bromo-3-(2-chloropropan-2-yl)-5-methylbenzene
PubChem CID159521418
Molecular FormulaC10H12BrCl
Molecular Weight247.56 g/mol
Exact Mass245.98
IUPAC Name1-bromo-3-(2-chloropropan-2-yl)-5-methylbenzene
SMILESCc1cc(Br)cc(C(C)(C)Cl)c1
InChIInChI=1S/C10H12BrCl/c1-7-4-8(10(2,3)12)6-9(11)5-7/h4-6H,1-3H3
InChIKeyMBVRWLWCYGUUNJ-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.56
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromo-3-(2-chloropropan-2-yl)-5-methylbenzene 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

2-(3-bromo-5-methylphenyl)propan-2-amine
CID 83710324
1-bromo-3-tert-butyl-5-methylbenzene;methoxymethane
CID 174322408
2-(3-bromo-5-methylphenyl)-1,4,4,4-tetrachlorobutan-2-ol
CID 21406976
(2S)-2-amino-2-(3-bromo-5-methylphenyl)propanoic acid
CID 130618665
1-(3-bromo-5-methylphenyl)-1-phenylethanol
CID 171366314
1-bromo-3,5-dimethylbenzene;methane;1,3,5-trimethylbenzene
CID 159079937
1-bromo-3,5-dimethylbenzene;ethane
CID 144646164
1-bromo-3-[difluoro(phenyl)methyl]-5-methylbenzene
CID 176801252
1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid
CID 160510157
1-bromo-3-(1-chloroethyl)-5-methylbenzene
CID 130132226
1-tert-butyl-3-methyl-5-(trideuteriomethyl)benzene
CID 165028726
N-(3-bromo-5-methylphenyl)sulfanylmethanamine
CID 166983055

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-chloropropan-2-yl)-5-methylbenzene?
The IUPAC name of 1-bromo-3-(2-chloropropan-2-yl)-5-methylbenzene (CID 159521418) is 1-bromo-3-(2-chloropropan-2-yl)-5-methylbenzene.
What is the SMILES notation for 1-bromo-3-(2-chloropropan-2-yl)-5-methylbenzene?
The canonical SMILES for 1-bromo-3-(2-chloropropan-2-yl)-5-methylbenzene is Cc1cc(Br)cc(C(C)(C)Cl)c1.
What is the InChIKey of 1-bromo-3-(2-chloropropan-2-yl)-5-methylbenzene?
The InChIKey is MBVRWLWCYGUUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrCl/c1-7-4-8(10(2,3)12)6-9(11)5-7/h4-6H,1-3H3.
What are the key properties of 1-bromo-3-(2-chloropropan-2-yl)-5-methylbenzene?
1-bromo-3-(2-chloropropan-2-yl)-5-methylbenzene has a molecular weight of 247.56 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-chloropropan-2-yl)-5-methylbenzene is sourced from PubChem (CID 159521418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).