4-(3-bromo-2-methylcyclopentyl)-1,2-dichlorobenzene

C12H13BrCl2 — CID 64909036

IUPAC4-(3-bromo-2-methylcyclopentyl)-1,2-dichlorobenzene
SMILESCC1C(Br)CCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13BrCl2/c1-7-9(3-4-10(7)13)8-2-5-11(14)12(15)6-8/h2,5-7,9-10H,3-4H2,1H3
InChIKeyIXGLHELFSAAAJZ-UHFFFAOYSA-N
MW308.05 g/mol
LogP5.27
Rot. Bonds1

About 4-(3-bromo-2-methylcyclopentyl)-1,2-dichlorobenzene

4-(3-bromo-2-methylcyclopentyl)-1,2-dichlorobenzene (PubChem CID 64909036) has the molecular formula C12H13BrCl2 and a molecular weight of 308.05 g/mol. Its IUPAC name is 4-(3-bromo-2-methylcyclopentyl)-1,2-dichlorobenzene.

Molecular Properties

Compound Name4-(3-bromo-2-methylcyclopentyl)-1,2-dichlorobenzene
PubChem CID64909036
Molecular FormulaC12H13BrCl2
Molecular Weight308.05 g/mol
Exact Mass305.96
IUPAC Name4-(3-bromo-2-methylcyclopentyl)-1,2-dichlorobenzene
SMILESCC1C(Br)CCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13BrCl2/c1-7-9(3-4-10(7)13)8-2-5-11(14)12(15)6-8/h2,5-7,9-10H,3-4H2,1H3
InChIKeyIXGLHELFSAAAJZ-UHFFFAOYSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.05
LogP ≤ 55.27
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 4-(3-bromo-2-methylcyclopentyl)-1,2-dichlorobenzene?
The IUPAC name of 4-(3-bromo-2-methylcyclopentyl)-1,2-dichlorobenzene (CID 64909036) is 4-(3-bromo-2-methylcyclopentyl)-1,2-dichlorobenzene.
What is the SMILES notation for 4-(3-bromo-2-methylcyclopentyl)-1,2-dichlorobenzene?
The canonical SMILES for 4-(3-bromo-2-methylcyclopentyl)-1,2-dichlorobenzene is CC1C(Br)CCC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3-bromo-2-methylcyclopentyl)-1,2-dichlorobenzene?
The InChIKey is IXGLHELFSAAAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2/c1-7-9(3-4-10(7)13)8-2-5-11(14)12(15)6-8/h2,5-7,9-10H,3-4H2,1H3.
What are the key properties of 4-(3-bromo-2-methylcyclopentyl)-1,2-dichlorobenzene?
4-(3-bromo-2-methylcyclopentyl)-1,2-dichlorobenzene has a molecular weight of 308.05 g/mol, XLogP of 5.27, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-methylcyclopentyl)-1,2-dichlorobenzene is sourced from PubChem (CID 64909036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).