1-bromo-4-pentylbenzene

C11H15Br — CID 2735599

IUPAC1-bromo-4-pentylbenzene
SMILESCCCCCc1ccc(Br)cc1
InChIInChI=1S/C11H15Br/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3
InChIKeySGCJPYYTVBHQGE-UHFFFAOYSA-N
MW227.15 g/mol
LogP4.18
Rot. Bonds4

About 1-bromo-4-pentylbenzene

1-bromo-4-pentylbenzene (PubChem CID 2735599) has the molecular formula C11H15Br and a molecular weight of 227.15 g/mol. Its IUPAC name is 1-bromo-4-pentylbenzene.

Molecular Properties

Compound Name1-bromo-4-pentylbenzene
PubChem CID2735599
Molecular FormulaC11H15Br
Molecular Weight227.15 g/mol
Exact Mass226.04
IUPAC Name1-bromo-4-pentylbenzene
SMILESCCCCCc1ccc(Br)cc1
InChIInChI=1S/C11H15Br/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3
InChIKeySGCJPYYTVBHQGE-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.15
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-pentylbenzene?
The IUPAC name of 1-bromo-4-pentylbenzene (CID 2735599) is 1-bromo-4-pentylbenzene.
What is the SMILES notation for 1-bromo-4-pentylbenzene?
The canonical SMILES for 1-bromo-4-pentylbenzene is CCCCCc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-pentylbenzene?
The InChIKey is SGCJPYYTVBHQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3.
What are the key properties of 1-bromo-4-pentylbenzene?
1-bromo-4-pentylbenzene has a molecular weight of 227.15 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-pentylbenzene is sourced from PubChem (CID 2735599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).