1-(3-bromo-1-methylcyclopentyl)-2,4,5-trimethylbenzene

C15H21Br — CID 116540535

IUPAC1-(3-bromo-1-methylcyclopentyl)-2,4,5-trimethylbenzene
SMILESCc1cc(C)c(C2(C)CCC(Br)C2)cc1C
InChIInChI=1S/C15H21Br/c1-10-7-12(3)14(8-11(10)2)15(4)6-5-13(16)9-15/h7-8,13H,5-6,9H2,1-4H3
InChIKeyAJEDDEKRXYPWOO-UHFFFAOYSA-N
MW281.24 g/mol
LogP4.82
Rot. Bonds1

About 1-(3-bromo-1-methylcyclopentyl)-2,4,5-trimethylbenzene

1-(3-bromo-1-methylcyclopentyl)-2,4,5-trimethylbenzene (PubChem CID 116540535) has the molecular formula C15H21Br and a molecular weight of 281.24 g/mol. Its IUPAC name is 1-(3-bromo-1-methylcyclopentyl)-2,4,5-trimethylbenzene.

Molecular Properties

Compound Name1-(3-bromo-1-methylcyclopentyl)-2,4,5-trimethylbenzene
PubChem CID116540535
Molecular FormulaC15H21Br
Molecular Weight281.24 g/mol
Exact Mass280.08
IUPAC Name1-(3-bromo-1-methylcyclopentyl)-2,4,5-trimethylbenzene
SMILESCc1cc(C)c(C2(C)CCC(Br)C2)cc1C
InChIInChI=1S/C15H21Br/c1-10-7-12(3)14(8-11(10)2)15(4)6-5-13(16)9-15/h7-8,13H,5-6,9H2,1-4H3
InChIKeyAJEDDEKRXYPWOO-UHFFFAOYSA-N
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-1-methylcyclopentyl)-2,4,5-trimethylbenzene?
The IUPAC name of 1-(3-bromo-1-methylcyclopentyl)-2,4,5-trimethylbenzene (CID 116540535) is 1-(3-bromo-1-methylcyclopentyl)-2,4,5-trimethylbenzene.
What is the SMILES notation for 1-(3-bromo-1-methylcyclopentyl)-2,4,5-trimethylbenzene?
The canonical SMILES for 1-(3-bromo-1-methylcyclopentyl)-2,4,5-trimethylbenzene is Cc1cc(C)c(C2(C)CCC(Br)C2)cc1C.
What is the InChIKey of 1-(3-bromo-1-methylcyclopentyl)-2,4,5-trimethylbenzene?
The InChIKey is AJEDDEKRXYPWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br/c1-10-7-12(3)14(8-11(10)2)15(4)6-5-13(16)9-15/h7-8,13H,5-6,9H2,1-4H3.
What are the key properties of 1-(3-bromo-1-methylcyclopentyl)-2,4,5-trimethylbenzene?
1-(3-bromo-1-methylcyclopentyl)-2,4,5-trimethylbenzene has a molecular weight of 281.24 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-1-methylcyclopentyl)-2,4,5-trimethylbenzene is sourced from PubChem (CID 116540535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).