2-(2-methyl-2-prop-2-enylcyclohexylidene)propanedinitrile

C13H16N2 — CID 14758020

IUPAC2-(2-methyl-2-prop-2-enylcyclohexylidene)propanedinitrile
SMILESC=CCC1(C)CCCCC1=C(C#N)C#N
InChIInChI=1S/C13H16N2/c1-3-7-13(2)8-5-4-6-12(13)11(9-14)10-15/h3H,1,4-8H2,2H3
InChIKeyPDERLJFWNMECRE-UHFFFAOYSA-N
MW200.28 g/mol
LogP3.49
Rot. Bonds2

About 2-(2-methyl-2-prop-2-enylcyclohexylidene)propanedinitrile

2-(2-methyl-2-prop-2-enylcyclohexylidene)propanedinitrile (PubChem CID 14758020) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-(2-methyl-2-prop-2-enylcyclohexylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2-methyl-2-prop-2-enylcyclohexylidene)propanedinitrile
PubChem CID14758020
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name2-(2-methyl-2-prop-2-enylcyclohexylidene)propanedinitrile
SMILESC=CCC1(C)CCCCC1=C(C#N)C#N
InChIInChI=1S/C13H16N2/c1-3-7-13(2)8-5-4-6-12(13)11(9-14)10-15/h3H,1,4-8H2,2H3
InChIKeyPDERLJFWNMECRE-UHFFFAOYSA-N
XLogP3.49
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(2-methyl-2-prop-2-enylcyclohexylidene)propanedinitrile?
The IUPAC name of 2-(2-methyl-2-prop-2-enylcyclohexylidene)propanedinitrile (CID 14758020) is 2-(2-methyl-2-prop-2-enylcyclohexylidene)propanedinitrile.
What is the SMILES notation for 2-(2-methyl-2-prop-2-enylcyclohexylidene)propanedinitrile?
The canonical SMILES for 2-(2-methyl-2-prop-2-enylcyclohexylidene)propanedinitrile is C=CCC1(C)CCCCC1=C(C#N)C#N.
What is the InChIKey of 2-(2-methyl-2-prop-2-enylcyclohexylidene)propanedinitrile?
The InChIKey is PDERLJFWNMECRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-3-7-13(2)8-5-4-6-12(13)11(9-14)10-15/h3H,1,4-8H2,2H3.
What are the key properties of 2-(2-methyl-2-prop-2-enylcyclohexylidene)propanedinitrile?
2-(2-methyl-2-prop-2-enylcyclohexylidene)propanedinitrile has a molecular weight of 200.28 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-2-prop-2-enylcyclohexylidene)propanedinitrile is sourced from PubChem (CID 14758020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).