2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

C15H19N3 — CID 101413636

IUPAC2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCN(C)/C=C/C1=CC(=C(C#N)C#N)CC(C)(C)C1
InChIInChI=1S/C15H19N3/c1-15(2)8-12(5-6-18(3)4)7-13(9-15)14(10-16)11-17/h5-7H,8-9H2,1-4H3/b6-5+
InChIKeyUWMFBPHOTFXNKA-AATRIKPKSA-N
MW241.34 g/mol
LogP3.15
Rot. Bonds2

About 2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 101413636) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID101413636
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCN(C)/C=C/C1=CC(=C(C#N)C#N)CC(C)(C)C1
InChIInChI=1S/C15H19N3/c1-15(2)8-12(5-6-18(3)4)7-13(9-15)14(10-16)11-17/h5-7H,8-9H2,1-4H3/b6-5+
InChIKeyUWMFBPHOTFXNKA-AATRIKPKSA-N
XLogP3.15
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 101413636) is 2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CN(C)/C=C/C1=CC(=C(C#N)C#N)CC(C)(C)C1.
What is the InChIKey of 2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is UWMFBPHOTFXNKA-AATRIKPKSA-N. The full InChI is InChI=1S/C15H19N3/c1-15(2)8-12(5-6-18(3)4)7-13(9-15)14(10-16)11-17/h5-7H,8-9H2,1-4H3/b6-5+.
What are the key properties of 2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 241.34 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 101413636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).