2-[(2R,5S)-2,5-dimethylcyclohexylidene]propanedinitrile

C11H14N2 — CID 12794029

IUPAC2-[(2R,5S)-2,5-dimethylcyclohexylidene]propanedinitrile
SMILESC[C@H]1CC[C@@H](C)C(=C(C#N)C#N)C1
InChIInChI=1S/C11H14N2/c1-8-3-4-9(2)11(5-8)10(6-12)7-13/h8-9H,3-5H2,1-2H3/t8-,9+/m0/s1
InChIKeyKUROWKOBLMRPBI-DTWKUNHWSA-N
MW174.25 g/mol
LogP2.79
Rot. Bonds

About 2-[(2R,5S)-2,5-dimethylcyclohexylidene]propanedinitrile

2-[(2R,5S)-2,5-dimethylcyclohexylidene]propanedinitrile (PubChem CID 12794029) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 2-[(2R,5S)-2,5-dimethylcyclohexylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2R,5S)-2,5-dimethylcyclohexylidene]propanedinitrile
PubChem CID12794029
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name2-[(2R,5S)-2,5-dimethylcyclohexylidene]propanedinitrile
SMILESC[C@H]1CC[C@@H](C)C(=C(C#N)C#N)C1
InChIInChI=1S/C11H14N2/c1-8-3-4-9(2)11(5-8)10(6-12)7-13/h8-9H,3-5H2,1-2H3/t8-,9+/m0/s1
InChIKeyKUROWKOBLMRPBI-DTWKUNHWSA-N
XLogP2.79
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-2,5-dimethylcyclohexylidene]propanedinitrile?
The IUPAC name of 2-[(2R,5S)-2,5-dimethylcyclohexylidene]propanedinitrile (CID 12794029) is 2-[(2R,5S)-2,5-dimethylcyclohexylidene]propanedinitrile.
What is the SMILES notation for 2-[(2R,5S)-2,5-dimethylcyclohexylidene]propanedinitrile?
The canonical SMILES for 2-[(2R,5S)-2,5-dimethylcyclohexylidene]propanedinitrile is C[C@H]1CC[C@@H](C)C(=C(C#N)C#N)C1.
What is the InChIKey of 2-[(2R,5S)-2,5-dimethylcyclohexylidene]propanedinitrile?
The InChIKey is KUROWKOBLMRPBI-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H14N2/c1-8-3-4-9(2)11(5-8)10(6-12)7-13/h8-9H,3-5H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of 2-[(2R,5S)-2,5-dimethylcyclohexylidene]propanedinitrile?
2-[(2R,5S)-2,5-dimethylcyclohexylidene]propanedinitrile has a molecular weight of 174.25 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-2,5-dimethylcyclohexylidene]propanedinitrile is sourced from PubChem (CID 12794029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).