1,4-dibromo-2-(1-chloropentyl)-5-methylbenzene

C12H15Br2Cl — CID 81473878

IUPAC1,4-dibromo-2-(1-chloropentyl)-5-methylbenzene
SMILESCCCCC(Cl)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C12H15Br2Cl/c1-3-4-5-12(15)9-7-10(13)8(2)6-11(9)14/h6-7,12H,3-5H2,1-2H3
InChIKeyQJNDORCJGRAMNU-UHFFFAOYSA-N
MW354.51 g/mol
LogP5.99
Rot. Bonds4

About 1,4-dibromo-2-(1-chloropentyl)-5-methylbenzene

1,4-dibromo-2-(1-chloropentyl)-5-methylbenzene (PubChem CID 81473878) has the molecular formula C12H15Br2Cl and a molecular weight of 354.51 g/mol. Its IUPAC name is 1,4-dibromo-2-(1-chloropentyl)-5-methylbenzene.

Molecular Properties

Compound Name1,4-dibromo-2-(1-chloropentyl)-5-methylbenzene
PubChem CID81473878
Molecular FormulaC12H15Br2Cl
Molecular Weight354.51 g/mol
Exact Mass351.92
IUPAC Name1,4-dibromo-2-(1-chloropentyl)-5-methylbenzene
SMILESCCCCC(Cl)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C12H15Br2Cl/c1-3-4-5-12(15)9-7-10(13)8(2)6-11(9)14/h6-7,12H,3-5H2,1-2H3
InChIKeyQJNDORCJGRAMNU-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.51
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-(1-chloroheptyl)-2,5-dimethylbenzene
CID 114753647
1-(2,5-dibromo-4-methylphenyl)-N-ethylpentan-1-amine
CID 81474259
1,4-dibromo-2-(1-bromobutyl)-5-methylbenzene
CID 81473463
1-(2,5-dibromo-4-methylphenyl)-N-methyldecan-1-amine
CID 81473717
1-(2,5-dibromo-4-methylphenyl)-N-methyloctan-1-amine
CID 81473844
1-(1-chloropentyl)-2,4-dimethylbenzene
CID 63430265
1-(2,5-dibromo-4-methylphenyl)-N-ethylnonan-1-amine
CID 81474155
1-(2,5-dibromo-4-methylphenyl)-N-ethylheptan-1-amine
CID 114752640
7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 114753517
1,4-dibromo-2-[1-chloro-2-(4-fluorophenyl)ethyl]-5-methylbenzene
CID 81472720
2-(1-chloropentyl)-1,3,5-trimethylbenzene
CID 63431372
1,4-dibromo-2-(1-chloro-2,2,2-trifluoroethyl)-5-methylbenzene
CID 81473344

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-(1-chloropentyl)-5-methylbenzene?
The IUPAC name of 1,4-dibromo-2-(1-chloropentyl)-5-methylbenzene (CID 81473878) is 1,4-dibromo-2-(1-chloropentyl)-5-methylbenzene.
What is the SMILES notation for 1,4-dibromo-2-(1-chloropentyl)-5-methylbenzene?
The canonical SMILES for 1,4-dibromo-2-(1-chloropentyl)-5-methylbenzene is CCCCC(Cl)c1cc(Br)c(C)cc1Br.
What is the InChIKey of 1,4-dibromo-2-(1-chloropentyl)-5-methylbenzene?
The InChIKey is QJNDORCJGRAMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2Cl/c1-3-4-5-12(15)9-7-10(13)8(2)6-11(9)14/h6-7,12H,3-5H2,1-2H3.
What are the key properties of 1,4-dibromo-2-(1-chloropentyl)-5-methylbenzene?
1,4-dibromo-2-(1-chloropentyl)-5-methylbenzene has a molecular weight of 354.51 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-(1-chloropentyl)-5-methylbenzene is sourced from PubChem (CID 81473878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).