2-bromo-4-(3-chloropropyl)-1-methylbenzene

C10H12BrCl — CID 53416639

IUPAC2-bromo-4-(3-chloropropyl)-1-methylbenzene
SMILESCc1ccc(CCCCl)cc1Br
InChIInChI=1S/C10H12BrCl/c1-8-4-5-9(3-2-6-12)7-10(8)11/h4-5,7H,2-3,6H2,1H3
InChIKeyIFYCRMXJPPBRPS-UHFFFAOYSA-N
MW247.56 g/mol
LogP3.93
Rot. Bonds3

About 2-bromo-4-(3-chloropropyl)-1-methylbenzene

2-bromo-4-(3-chloropropyl)-1-methylbenzene (PubChem CID 53416639) has the molecular formula C10H12BrCl and a molecular weight of 247.56 g/mol. Its IUPAC name is 2-bromo-4-(3-chloropropyl)-1-methylbenzene.

Molecular Properties

Compound Name2-bromo-4-(3-chloropropyl)-1-methylbenzene
PubChem CID53416639
Molecular FormulaC10H12BrCl
Molecular Weight247.56 g/mol
Exact Mass245.98
IUPAC Name2-bromo-4-(3-chloropropyl)-1-methylbenzene
SMILESCc1ccc(CCCCl)cc1Br
InChIInChI=1S/C10H12BrCl/c1-8-4-5-9(3-2-6-12)7-10(8)11/h4-5,7H,2-3,6H2,1H3
InChIKeyIFYCRMXJPPBRPS-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.56
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-chloropropyl)-1-methylbenzene?
The IUPAC name of 2-bromo-4-(3-chloropropyl)-1-methylbenzene (CID 53416639) is 2-bromo-4-(3-chloropropyl)-1-methylbenzene.
What is the SMILES notation for 2-bromo-4-(3-chloropropyl)-1-methylbenzene?
The canonical SMILES for 2-bromo-4-(3-chloropropyl)-1-methylbenzene is Cc1ccc(CCCCl)cc1Br.
What is the InChIKey of 2-bromo-4-(3-chloropropyl)-1-methylbenzene?
The InChIKey is IFYCRMXJPPBRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrCl/c1-8-4-5-9(3-2-6-12)7-10(8)11/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-bromo-4-(3-chloropropyl)-1-methylbenzene?
2-bromo-4-(3-chloropropyl)-1-methylbenzene has a molecular weight of 247.56 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-chloropropyl)-1-methylbenzene is sourced from PubChem (CID 53416639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).