1,2-dibromo-4-hexylbenzene

C12H16Br2 — CID 54422362

IUPAC1,2-dibromo-4-hexylbenzene
SMILESCCCCCCc1ccc(Br)c(Br)c1
InChIInChI=1S/C12H16Br2/c1-2-3-4-5-6-10-7-8-11(13)12(14)9-10/h7-9H,2-6H2,1H3
InChIKeyJGWQGPKYAWRQKF-UHFFFAOYSA-N
MW320.07 g/mol
LogP5.33
Rot. Bonds5

About 1,2-dibromo-4-hexylbenzene

1,2-dibromo-4-hexylbenzene (PubChem CID 54422362) has the molecular formula C12H16Br2 and a molecular weight of 320.07 g/mol. Its IUPAC name is 1,2-dibromo-4-hexylbenzene.

Molecular Properties

Compound Name1,2-dibromo-4-hexylbenzene
PubChem CID54422362
Molecular FormulaC12H16Br2
Molecular Weight320.07 g/mol
Exact Mass317.96
IUPAC Name1,2-dibromo-4-hexylbenzene
SMILESCCCCCCc1ccc(Br)c(Br)c1
InChIInChI=1S/C12H16Br2/c1-2-3-4-5-6-10-7-8-11(13)12(14)9-10/h7-9H,2-6H2,1H3
InChIKeyJGWQGPKYAWRQKF-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.07
LogP ≤ 55.33
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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Related Compounds

2-bromo-1-fluoro-4-undecylbenzene
CID 10958447
2-bromo-1-fluoro-4-pentylbenzene
CID 155293840
2-bromo-1-[(Z)-2-(2-bromo-4-pentylphenyl)ethenyl]-4-pentylbenzene
CID 134887709
1,2-bis(bromomethyl)-4-decylbenzene
CID 139761482
9,10-dibromo-2,6-didecylanthracene
CID 141357715
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
1-bromo-4-tetradecylbenzene
CID 71337489
2-bromo-1-ethoxy-4-pentylbenzene
CID 171368096
1-bromo-4-octyl-2-(3-octylphenyl)benzene
CID 141358337
2-bromo-4-pentylbenzoic acid
CID 15327817
1-butyl-4-nonylbenzene
CID 59545302

Frequently Asked Questions

What is the IUPAC name of 1,2-dibromo-4-hexylbenzene?
The IUPAC name of 1,2-dibromo-4-hexylbenzene (CID 54422362) is 1,2-dibromo-4-hexylbenzene.
What is the SMILES notation for 1,2-dibromo-4-hexylbenzene?
The canonical SMILES for 1,2-dibromo-4-hexylbenzene is CCCCCCc1ccc(Br)c(Br)c1.
What is the InChIKey of 1,2-dibromo-4-hexylbenzene?
The InChIKey is JGWQGPKYAWRQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2/c1-2-3-4-5-6-10-7-8-11(13)12(14)9-10/h7-9H,2-6H2,1H3.
What are the key properties of 1,2-dibromo-4-hexylbenzene?
1,2-dibromo-4-hexylbenzene has a molecular weight of 320.07 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-4-hexylbenzene is sourced from PubChem (CID 54422362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).