1-bromo-3-chloro-5-(3-chloropropyl)benzene

C9H9BrCl2 — CID 53403284

IUPAC1-bromo-3-chloro-5-(3-chloropropyl)benzene
SMILESClCCCc1cc(Cl)cc(Br)c1
InChIInChI=1S/C9H9BrCl2/c10-8-4-7(2-1-3-11)5-9(12)6-8/h4-6H,1-3H2
InChIKeyAICWYWQSNQGOMK-UHFFFAOYSA-N
MW267.98 g/mol
LogP4.27
Rot. Bonds3

About 1-bromo-3-chloro-5-(3-chloropropyl)benzene

1-bromo-3-chloro-5-(3-chloropropyl)benzene (PubChem CID 53403284) has the molecular formula C9H9BrCl2 and a molecular weight of 267.98 g/mol. Its IUPAC name is 1-bromo-3-chloro-5-(3-chloropropyl)benzene.

Molecular Properties

Compound Name1-bromo-3-chloro-5-(3-chloropropyl)benzene
PubChem CID53403284
Molecular FormulaC9H9BrCl2
Molecular Weight267.98 g/mol
Exact Mass265.93
IUPAC Name1-bromo-3-chloro-5-(3-chloropropyl)benzene
SMILESClCCCc1cc(Cl)cc(Br)c1
InChIInChI=1S/C9H9BrCl2/c10-8-4-7(2-1-3-11)5-9(12)6-8/h4-6H,1-3H2
InChIKeyAICWYWQSNQGOMK-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.98
LogP ≤ 54.27
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 1-bromo-3-chloro-5-(3-chloropropyl)benzene?
The IUPAC name of 1-bromo-3-chloro-5-(3-chloropropyl)benzene (CID 53403284) is 1-bromo-3-chloro-5-(3-chloropropyl)benzene.
What is the SMILES notation for 1-bromo-3-chloro-5-(3-chloropropyl)benzene?
The canonical SMILES for 1-bromo-3-chloro-5-(3-chloropropyl)benzene is ClCCCc1cc(Cl)cc(Br)c1.
What is the InChIKey of 1-bromo-3-chloro-5-(3-chloropropyl)benzene?
The InChIKey is AICWYWQSNQGOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrCl2/c10-8-4-7(2-1-3-11)5-9(12)6-8/h4-6H,1-3H2.
What are the key properties of 1-bromo-3-chloro-5-(3-chloropropyl)benzene?
1-bromo-3-chloro-5-(3-chloropropyl)benzene has a molecular weight of 267.98 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-5-(3-chloropropyl)benzene is sourced from PubChem (CID 53403284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).