1-bromo-2-butylbenzene

C10H13Br — CID 12580694

IUPAC1-bromo-2-butylbenzene
SMILESCCCCc1ccccc1Br
InChIInChI=1S/C10H13Br/c1-2-3-6-9-7-4-5-8-10(9)11/h4-5,7-8H,2-3,6H2,1H3
InChIKeyUEVKWTASYVIROP-UHFFFAOYSA-N
MW213.12 g/mol
LogP3.79
Rot. Bonds3

About 1-bromo-2-butylbenzene

1-bromo-2-butylbenzene (PubChem CID 12580694) has the molecular formula C10H13Br and a molecular weight of 213.12 g/mol. Its IUPAC name is 1-bromo-2-butylbenzene.

Molecular Properties

Compound Name1-bromo-2-butylbenzene
PubChem CID12580694
Molecular FormulaC10H13Br
Molecular Weight213.12 g/mol
Exact Mass212.02
IUPAC Name1-bromo-2-butylbenzene
SMILESCCCCc1ccccc1Br
InChIInChI=1S/C10H13Br/c1-2-3-6-9-7-4-5-8-10(9)11/h4-5,7-8H,2-3,6H2,1H3
InChIKeyUEVKWTASYVIROP-UHFFFAOYSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.12
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-butylbenzene?
The IUPAC name of 1-bromo-2-butylbenzene (CID 12580694) is 1-bromo-2-butylbenzene.
What is the SMILES notation for 1-bromo-2-butylbenzene?
The canonical SMILES for 1-bromo-2-butylbenzene is CCCCc1ccccc1Br.
What is the InChIKey of 1-bromo-2-butylbenzene?
The InChIKey is UEVKWTASYVIROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br/c1-2-3-6-9-7-4-5-8-10(9)11/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 1-bromo-2-butylbenzene?
1-bromo-2-butylbenzene has a molecular weight of 213.12 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-butylbenzene is sourced from PubChem (CID 12580694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).