5-bromo-2-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile

C12H20BrN — CID 165491323

IUPAC5-bromo-2-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(Br)CC1C#N
InChIInChI=1S/C12H20BrN/c1-4-12(2,3)11-6-5-10(13)7-9(11)8-14/h9-11H,4-7H2,1-3H3
InChIKeyUFNJFVAGRZBJNI-UHFFFAOYSA-N
MW258.20 g/mol
LogP4.13
Rot. Bonds2

About 5-bromo-2-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile

5-bromo-2-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile (PubChem CID 165491323) has the molecular formula C12H20BrN and a molecular weight of 258.20 g/mol. Its IUPAC name is 5-bromo-2-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name5-bromo-2-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
PubChem CID165491323
Molecular FormulaC12H20BrN
Molecular Weight258.20 g/mol
Exact Mass257.08
IUPAC Name5-bromo-2-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(Br)CC1C#N
InChIInChI=1S/C12H20BrN/c1-4-12(2,3)11-6-5-10(13)7-9(11)8-14/h9-11H,4-7H2,1-3H3
InChIKeyUFNJFVAGRZBJNI-UHFFFAOYSA-N
XLogP4.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-bromo-2-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 5-bromo-2-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile (CID 165491323) is 5-bromo-2-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 5-bromo-2-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 5-bromo-2-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile is CCC(C)(C)C1CCC(Br)CC1C#N.
What is the InChIKey of 5-bromo-2-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The InChIKey is UFNJFVAGRZBJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN/c1-4-12(2,3)11-6-5-10(13)7-9(11)8-14/h9-11H,4-7H2,1-3H3.
What are the key properties of 5-bromo-2-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
5-bromo-2-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile has a molecular weight of 258.20 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 165491323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).