1-bromo-3-hexylbenzene

C12H17Br — CID 563022

IUPAC1-bromo-3-hexylbenzene
SMILESCCCCCCc1cccc(Br)c1
InChIInChI=1S/C12H17Br/c1-2-3-4-5-7-11-8-6-9-12(13)10-11/h6,8-10H,2-5,7H2,1H3
InChIKeyHZUVRCRPECDFAT-UHFFFAOYSA-N
MW241.17 g/mol
LogP4.57
Rot. Bonds5

About 1-bromo-3-hexylbenzene

1-bromo-3-hexylbenzene (PubChem CID 563022) has the molecular formula C12H17Br and a molecular weight of 241.17 g/mol. Its IUPAC name is 1-bromo-3-hexylbenzene.

Molecular Properties

Compound Name1-bromo-3-hexylbenzene
PubChem CID563022
Molecular FormulaC12H17Br
Molecular Weight241.17 g/mol
Exact Mass240.05
IUPAC Name1-bromo-3-hexylbenzene
SMILESCCCCCCc1cccc(Br)c1
InChIInChI=1S/C12H17Br/c1-2-3-4-5-7-11-8-6-9-12(13)10-11/h6,8-10H,2-5,7H2,1H3
InChIKeyHZUVRCRPECDFAT-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 54.57
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-3-hexylbenzene?
The IUPAC name of 1-bromo-3-hexylbenzene (CID 563022) is 1-bromo-3-hexylbenzene.
What is the SMILES notation for 1-bromo-3-hexylbenzene?
The canonical SMILES for 1-bromo-3-hexylbenzene is CCCCCCc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-hexylbenzene?
The InChIKey is HZUVRCRPECDFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br/c1-2-3-4-5-7-11-8-6-9-12(13)10-11/h6,8-10H,2-5,7H2,1H3.
What are the key properties of 1-bromo-3-hexylbenzene?
1-bromo-3-hexylbenzene has a molecular weight of 241.17 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-hexylbenzene is sourced from PubChem (CID 563022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).