4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carbonitrile

C16H25N3 — CID 43292055

IUPAC4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(n2ccnc2C)C1
InChIInChI=1S/C16H25N3/c1-5-16(3,4)14-7-6-13(11-17)15(10-14)19-9-8-18-12(19)2/h8-9,13-15H,5-7,10H2,1-4H3
InChIKeySHEBEOXCZQECNJ-UHFFFAOYSA-N
MW259.40 g/mol
LogP4.11
Rot. Bonds3

About 4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carbonitrile

4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carbonitrile (PubChem CID 43292055) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carbonitrile
PubChem CID43292055
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(n2ccnc2C)C1
InChIInChI=1S/C16H25N3/c1-5-16(3,4)14-7-6-13(11-17)15(10-14)19-9-8-18-12(19)2/h8-9,13-15H,5-7,10H2,1-4H3
InChIKeySHEBEOXCZQECNJ-UHFFFAOYSA-N
XLogP4.11
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carbonitrile (CID 43292055) is 4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carbonitrile is CCC(C)(C)C1CCC(C#N)C(n2ccnc2C)C1.
What is the InChIKey of 4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carbonitrile?
The InChIKey is SHEBEOXCZQECNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-5-16(3,4)14-7-6-13(11-17)15(10-14)19-9-8-18-12(19)2/h8-9,13-15H,5-7,10H2,1-4H3.
What are the key properties of 4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carbonitrile?
4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carbonitrile has a molecular weight of 259.40 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)-2-(2-methylimidazol-1-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 43292055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).