(2S,6R)-6-ethyl-4-methyl-2-phenylcyclohex-3-ene-1,1-dicarbonitrile

C17H18N2 — CID 100934067

IUPAC(2S,6R)-6-ethyl-4-methyl-2-phenylcyclohex-3-ene-1,1-dicarbonitrile
SMILESCC[C@@H]1CC(C)=C[C@@H](c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C17H18N2/c1-3-15-9-13(2)10-16(17(15,11-18)12-19)14-7-5-4-6-8-14/h4-8,10,15-16H,3,9H2,1-2H3/t15-,16+/m1/s1
InChIKeyXYXQUROYMWTVAQ-CVEARBPZSA-N
MW250.34 g/mol
LogP4.18
Rot. Bonds2

About (2S,6R)-6-ethyl-4-methyl-2-phenylcyclohex-3-ene-1,1-dicarbonitrile

(2S,6R)-6-ethyl-4-methyl-2-phenylcyclohex-3-ene-1,1-dicarbonitrile (PubChem CID 100934067) has the molecular formula C17H18N2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2S,6R)-6-ethyl-4-methyl-2-phenylcyclohex-3-ene-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2S,6R)-6-ethyl-4-methyl-2-phenylcyclohex-3-ene-1,1-dicarbonitrile
PubChem CID100934067
Molecular FormulaC17H18N2
Molecular Weight250.34 g/mol
Exact Mass250.15
IUPAC Name(2S,6R)-6-ethyl-4-methyl-2-phenylcyclohex-3-ene-1,1-dicarbonitrile
SMILESCC[C@@H]1CC(C)=C[C@@H](c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C17H18N2/c1-3-15-9-13(2)10-16(17(15,11-18)12-19)14-7-5-4-6-8-14/h4-8,10,15-16H,3,9H2,1-2H3/t15-,16+/m1/s1
InChIKeyXYXQUROYMWTVAQ-CVEARBPZSA-N
XLogP4.18
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-ethyl-4-methyl-2-phenylcyclohex-3-ene-1,1-dicarbonitrile?
The IUPAC name of (2S,6R)-6-ethyl-4-methyl-2-phenylcyclohex-3-ene-1,1-dicarbonitrile (CID 100934067) is (2S,6R)-6-ethyl-4-methyl-2-phenylcyclohex-3-ene-1,1-dicarbonitrile.
What is the SMILES notation for (2S,6R)-6-ethyl-4-methyl-2-phenylcyclohex-3-ene-1,1-dicarbonitrile?
The canonical SMILES for (2S,6R)-6-ethyl-4-methyl-2-phenylcyclohex-3-ene-1,1-dicarbonitrile is CC[C@@H]1CC(C)=C[C@@H](c2ccccc2)C1(C#N)C#N.
What is the InChIKey of (2S,6R)-6-ethyl-4-methyl-2-phenylcyclohex-3-ene-1,1-dicarbonitrile?
The InChIKey is XYXQUROYMWTVAQ-CVEARBPZSA-N. The full InChI is InChI=1S/C17H18N2/c1-3-15-9-13(2)10-16(17(15,11-18)12-19)14-7-5-4-6-8-14/h4-8,10,15-16H,3,9H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (2S,6R)-6-ethyl-4-methyl-2-phenylcyclohex-3-ene-1,1-dicarbonitrile?
(2S,6R)-6-ethyl-4-methyl-2-phenylcyclohex-3-ene-1,1-dicarbonitrile has a molecular weight of 250.34 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-ethyl-4-methyl-2-phenylcyclohex-3-ene-1,1-dicarbonitrile is sourced from PubChem (CID 100934067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).