2-[(1R,2R)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl]propanedinitrile

C14H20N2 — CID 102411236

IUPAC2-[(1R,2R)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl]propanedinitrile
SMILESC=C(C)[C@@H]1CCC(C)(C)C[C@H]1C(C#N)C#N
InChIInChI=1S/C14H20N2/c1-10(2)12-5-6-14(3,4)7-13(12)11(8-15)9-16/h11-13H,1,5-7H2,2-4H3/t12-,13-/m0/s1
InChIKeyRMAREPNLKCUDHY-STQMWFEESA-N
MW216.33 g/mol
LogP3.67
Rot. Bonds2

About 2-[(1R,2R)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl]propanedinitrile

2-[(1R,2R)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl]propanedinitrile (PubChem CID 102411236) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 2-[(1R,2R)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl]propanedinitrile.

Molecular Properties

Compound Name2-[(1R,2R)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl]propanedinitrile
PubChem CID102411236
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name2-[(1R,2R)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl]propanedinitrile
SMILESC=C(C)[C@@H]1CCC(C)(C)C[C@H]1C(C#N)C#N
InChIInChI=1S/C14H20N2/c1-10(2)12-5-6-14(3,4)7-13(12)11(8-15)9-16/h11-13H,1,5-7H2,2-4H3/t12-,13-/m0/s1
InChIKeyRMAREPNLKCUDHY-STQMWFEESA-N
XLogP3.67
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-butan-2-yl-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81020356
trans-(1S,2S)-N-[4-(cyanomethyl)phenyl]-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxamide
CID 122582379
3-bromo-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
CID 175178027
1,1-dimethyl-3,4-di(propan-2-yl)cyclohexane
CID 18735015
trans-(1S,2R)-4,4-dimethyl-2-prop-1-en-2-ylcyclopentan-1-ol
CID 130927341
4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbonitrile
CID 162914787
2-cyano-N-(3,3-dimethylcyclopentyl)pentanamide
CID 114546516
(2-hydroxy-2-phenylethyl) (2S)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxylate
CID 145159361
N-ethyl-5,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 122582300
trans-(1R,5R)-2,2-dimethyl-5-prop-1-en-2-ylcyclopentane-1-carbaldehyde
CID 131160822
(1R,4R)-4-prop-1-en-2-yl-6-oxabicyclo[3.1.1]heptan-1-amine
CID 146204588
(1R)-5,5-dimethyl-2-propan-2-ylcyclohexan-1-ol
CID 134302475

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl]propanedinitrile?
The IUPAC name of 2-[(1R,2R)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl]propanedinitrile (CID 102411236) is 2-[(1R,2R)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl]propanedinitrile.
What is the SMILES notation for 2-[(1R,2R)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl]propanedinitrile?
The canonical SMILES for 2-[(1R,2R)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl]propanedinitrile is C=C(C)[C@@H]1CCC(C)(C)C[C@H]1C(C#N)C#N.
What is the InChIKey of 2-[(1R,2R)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl]propanedinitrile?
The InChIKey is RMAREPNLKCUDHY-STQMWFEESA-N. The full InChI is InChI=1S/C14H20N2/c1-10(2)12-5-6-14(3,4)7-13(12)11(8-15)9-16/h11-13H,1,5-7H2,2-4H3/t12-,13-/m0/s1.
What are the key properties of 2-[(1R,2R)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl]propanedinitrile?
2-[(1R,2R)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl]propanedinitrile has a molecular weight of 216.33 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl]propanedinitrile is sourced from PubChem (CID 102411236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).