2-bromo-4-(3-chloroprop-1-enyl)-1-methylbenzene

C10H10BrCl — CID 169478305

IUPAC2-bromo-4-(3-chloroprop-1-enyl)-1-methylbenzene
SMILESCc1ccc(C=CCCl)cc1Br
InChIInChI=1S/C10H10BrCl/c1-8-4-5-9(3-2-6-12)7-10(8)11/h2-5,7H,6H2,1H3
InChIKeyHVSHWSGOKVBQNH-UHFFFAOYSA-N
MW245.55 g/mol
LogP4.01
Rot. Bonds2

About 2-bromo-4-(3-chloroprop-1-enyl)-1-methylbenzene

2-bromo-4-(3-chloroprop-1-enyl)-1-methylbenzene (PubChem CID 169478305) has the molecular formula C10H10BrCl and a molecular weight of 245.55 g/mol. Its IUPAC name is 2-bromo-4-(3-chloroprop-1-enyl)-1-methylbenzene.

Molecular Properties

Compound Name2-bromo-4-(3-chloroprop-1-enyl)-1-methylbenzene
PubChem CID169478305
Molecular FormulaC10H10BrCl
Molecular Weight245.55 g/mol
Exact Mass243.97
IUPAC Name2-bromo-4-(3-chloroprop-1-enyl)-1-methylbenzene
SMILESCc1ccc(C=CCCl)cc1Br
InChIInChI=1S/C10H10BrCl/c1-8-4-5-9(3-2-6-12)7-10(8)11/h2-5,7H,6H2,1H3
InChIKeyHVSHWSGOKVBQNH-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.55
LogP ≤ 54.01
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-chloroprop-1-enyl)-1-methylbenzene?
The IUPAC name of 2-bromo-4-(3-chloroprop-1-enyl)-1-methylbenzene (CID 169478305) is 2-bromo-4-(3-chloroprop-1-enyl)-1-methylbenzene.
What is the SMILES notation for 2-bromo-4-(3-chloroprop-1-enyl)-1-methylbenzene?
The canonical SMILES for 2-bromo-4-(3-chloroprop-1-enyl)-1-methylbenzene is Cc1ccc(C=CCCl)cc1Br.
What is the InChIKey of 2-bromo-4-(3-chloroprop-1-enyl)-1-methylbenzene?
The InChIKey is HVSHWSGOKVBQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrCl/c1-8-4-5-9(3-2-6-12)7-10(8)11/h2-5,7H,6H2,1H3.
What are the key properties of 2-bromo-4-(3-chloroprop-1-enyl)-1-methylbenzene?
2-bromo-4-(3-chloroprop-1-enyl)-1-methylbenzene has a molecular weight of 245.55 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-chloroprop-1-enyl)-1-methylbenzene is sourced from PubChem (CID 169478305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).