2,2-dibromo-1-methyl-1-(4-methylphenyl)spiro[2.2]pentane

C13H14Br2 — CID 24746019

IUPAC2,2-dibromo-1-methyl-1-(4-methylphenyl)spiro[2.2]pentane
SMILESCc1ccc(C2(C)C(Br)(Br)C23CC3)cc1
InChIInChI=1S/C13H14Br2/c1-9-3-5-10(6-4-9)11(2)12(7-8-12)13(11,14)15/h3-6H,7-8H2,1-2H3
InChIKeySFQWSGXUYQJBMG-UHFFFAOYSA-N
MW330.06 g/mol
LogP4.53
Rot. Bonds1

About 2,2-dibromo-1-methyl-1-(4-methylphenyl)spiro[2.2]pentane

2,2-dibromo-1-methyl-1-(4-methylphenyl)spiro[2.2]pentane (PubChem CID 24746019) has the molecular formula C13H14Br2 and a molecular weight of 330.06 g/mol. Its IUPAC name is 2,2-dibromo-1-methyl-1-(4-methylphenyl)spiro[2.2]pentane.

Molecular Properties

Compound Name2,2-dibromo-1-methyl-1-(4-methylphenyl)spiro[2.2]pentane
PubChem CID24746019
Molecular FormulaC13H14Br2
Molecular Weight330.06 g/mol
Exact Mass327.95
IUPAC Name2,2-dibromo-1-methyl-1-(4-methylphenyl)spiro[2.2]pentane
SMILESCc1ccc(C2(C)C(Br)(Br)C23CC3)cc1
InChIInChI=1S/C13H14Br2/c1-9-3-5-10(6-4-9)11(2)12(7-8-12)13(11,14)15/h3-6H,7-8H2,1-2H3
InChIKeySFQWSGXUYQJBMG-UHFFFAOYSA-N
XLogP4.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.06
LogP ≤ 54.53
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 2,2-dibromo-1-methyl-1-(4-methylphenyl)spiro[2.2]pentane?
The IUPAC name of 2,2-dibromo-1-methyl-1-(4-methylphenyl)spiro[2.2]pentane (CID 24746019) is 2,2-dibromo-1-methyl-1-(4-methylphenyl)spiro[2.2]pentane.
What is the SMILES notation for 2,2-dibromo-1-methyl-1-(4-methylphenyl)spiro[2.2]pentane?
The canonical SMILES for 2,2-dibromo-1-methyl-1-(4-methylphenyl)spiro[2.2]pentane is Cc1ccc(C2(C)C(Br)(Br)C23CC3)cc1.
What is the InChIKey of 2,2-dibromo-1-methyl-1-(4-methylphenyl)spiro[2.2]pentane?
The InChIKey is SFQWSGXUYQJBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2/c1-9-3-5-10(6-4-9)11(2)12(7-8-12)13(11,14)15/h3-6H,7-8H2,1-2H3.
What are the key properties of 2,2-dibromo-1-methyl-1-(4-methylphenyl)spiro[2.2]pentane?
2,2-dibromo-1-methyl-1-(4-methylphenyl)spiro[2.2]pentane has a molecular weight of 330.06 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-1-methyl-1-(4-methylphenyl)spiro[2.2]pentane is sourced from PubChem (CID 24746019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).