ethyl 2-(dicyanomethylidene)-1-prop-2-enylcyclohexane-1-carboxylate

C15H18N2O2 — CID 134348143

IUPACethyl 2-(dicyanomethylidene)-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCCCC1=C(C#N)C#N
InChIInChI=1S/C15H18N2O2/c1-3-8-15(14(18)19-4-2)9-6-5-7-13(15)12(10-16)11-17/h3H,1,4-9H2,2H3
InChIKeyNHYUKQVUVWBJJT-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.03
Rot. Bonds4

About ethyl 2-(dicyanomethylidene)-1-prop-2-enylcyclohexane-1-carboxylate

ethyl 2-(dicyanomethylidene)-1-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 134348143) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl 2-(dicyanomethylidene)-1-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(dicyanomethylidene)-1-prop-2-enylcyclohexane-1-carboxylate
PubChem CID134348143
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Nameethyl 2-(dicyanomethylidene)-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCCCC1=C(C#N)C#N
InChIInChI=1S/C15H18N2O2/c1-3-8-15(14(18)19-4-2)9-6-5-7-13(15)12(10-16)11-17/h3H,1,4-9H2,2H3
InChIKeyNHYUKQVUVWBJJT-UHFFFAOYSA-N
XLogP3.03
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dicyanomethylidene)-1-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-(dicyanomethylidene)-1-prop-2-enylcyclohexane-1-carboxylate (CID 134348143) is ethyl 2-(dicyanomethylidene)-1-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-(dicyanomethylidene)-1-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-(dicyanomethylidene)-1-prop-2-enylcyclohexane-1-carboxylate is C=CCC1(C(=O)OCC)CCCCC1=C(C#N)C#N.
What is the InChIKey of ethyl 2-(dicyanomethylidene)-1-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is NHYUKQVUVWBJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-3-8-15(14(18)19-4-2)9-6-5-7-13(15)12(10-16)11-17/h3H,1,4-9H2,2H3.
What are the key properties of ethyl 2-(dicyanomethylidene)-1-prop-2-enylcyclohexane-1-carboxylate?
ethyl 2-(dicyanomethylidene)-1-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dicyanomethylidene)-1-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 134348143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).