1-bromo-2-pentan-2-ylcycloheptane

C12H23Br — CID 107886723

IUPAC1-bromo-2-pentan-2-ylcycloheptane
SMILESCCCC(C)C1CCCCCC1Br
InChIInChI=1S/C12H23Br/c1-3-7-10(2)11-8-5-4-6-9-12(11)13/h10-12H,3-9H2,1-2H3
InChIKeyWOYDYQXTRLIEQF-UHFFFAOYSA-N
MW247.22 g/mol
LogP4.77
Rot. Bonds3

About 1-bromo-2-pentan-2-ylcycloheptane

1-bromo-2-pentan-2-ylcycloheptane (PubChem CID 107886723) has the molecular formula C12H23Br and a molecular weight of 247.22 g/mol. Its IUPAC name is 1-bromo-2-pentan-2-ylcycloheptane.

Molecular Properties

Compound Name1-bromo-2-pentan-2-ylcycloheptane
PubChem CID107886723
Molecular FormulaC12H23Br
Molecular Weight247.22 g/mol
Exact Mass246.10
IUPAC Name1-bromo-2-pentan-2-ylcycloheptane
SMILESCCCC(C)C1CCCCCC1Br
InChIInChI=1S/C12H23Br/c1-3-7-10(2)11-8-5-4-6-9-12(11)13/h10-12H,3-9H2,1-2H3
InChIKeyWOYDYQXTRLIEQF-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 54.77
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-ethyl-2-pentan-2-ylcycloheptane
CID 123744676
cis-(1R,2S)-1-ethyl-2-pentan-2-ylcyclohexane
CID 173346335
cis-(1R,2R)-1-methyl-2-pentan-2-ylcyclopentane
CID 54158802
1,2-di(pentan-2-yl)cyclopropane
CID 123763474
butane;pentan-2-ylcyclohexane
CID 143682251
ethane;pentan-2-ylcyclohexane
CID 143225886
2-pentan-2-yl-N-propylcyclohexan-1-amine
CID 107886768
N-ethyl-3-pentan-2-ylcyclohexan-1-amine
CID 107888160
2-pentan-2-yl-4-propylcyclohexan-1-ol
CID 107885956
N-methyl-3-pentan-2-ylcyclohexan-1-amine
CID 107888158
2-butan-2-ylcycloheptan-1-ol
CID 23148884
1-bromo-2-(2-methylpentoxy)cyclohexane
CID 103285067

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-pentan-2-ylcycloheptane?
The IUPAC name of 1-bromo-2-pentan-2-ylcycloheptane (CID 107886723) is 1-bromo-2-pentan-2-ylcycloheptane.
What is the SMILES notation for 1-bromo-2-pentan-2-ylcycloheptane?
The canonical SMILES for 1-bromo-2-pentan-2-ylcycloheptane is CCCC(C)C1CCCCCC1Br.
What is the InChIKey of 1-bromo-2-pentan-2-ylcycloheptane?
The InChIKey is WOYDYQXTRLIEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23Br/c1-3-7-10(2)11-8-5-4-6-9-12(11)13/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-bromo-2-pentan-2-ylcycloheptane?
1-bromo-2-pentan-2-ylcycloheptane has a molecular weight of 247.22 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-pentan-2-ylcycloheptane is sourced from PubChem (CID 107886723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).