4-(1-ethylpyrrolidin-2-ylidene)-2-methylbut-2-enenitrile

C11H16N2 — CID 59360290

IUPAC4-(1-ethylpyrrolidin-2-ylidene)-2-methylbut-2-enenitrile
SMILESCCN1CCCC1=CC=C(C)C#N
InChIInChI=1S/C11H16N2/c1-3-13-8-4-5-11(13)7-6-10(2)9-12/h6-7H,3-5,8H2,1-2H3
InChIKeyPSPVFYXSLZCWNW-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.46
Rot. Bonds2

About 4-(1-ethylpyrrolidin-2-ylidene)-2-methylbut-2-enenitrile

4-(1-ethylpyrrolidin-2-ylidene)-2-methylbut-2-enenitrile (PubChem CID 59360290) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 4-(1-ethylpyrrolidin-2-ylidene)-2-methylbut-2-enenitrile.

Molecular Properties

Compound Name4-(1-ethylpyrrolidin-2-ylidene)-2-methylbut-2-enenitrile
PubChem CID59360290
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name4-(1-ethylpyrrolidin-2-ylidene)-2-methylbut-2-enenitrile
SMILESCCN1CCCC1=CC=C(C)C#N
InChIInChI=1S/C11H16N2/c1-3-13-8-4-5-11(13)7-6-10(2)9-12/h6-7H,3-5,8H2,1-2H3
InChIKeyPSPVFYXSLZCWNW-UHFFFAOYSA-N
XLogP2.46
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.46
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 4-(1-ethylpyrrolidin-2-ylidene)-2-methylbut-2-enenitrile?
The IUPAC name of 4-(1-ethylpyrrolidin-2-ylidene)-2-methylbut-2-enenitrile (CID 59360290) is 4-(1-ethylpyrrolidin-2-ylidene)-2-methylbut-2-enenitrile.
What is the SMILES notation for 4-(1-ethylpyrrolidin-2-ylidene)-2-methylbut-2-enenitrile?
The canonical SMILES for 4-(1-ethylpyrrolidin-2-ylidene)-2-methylbut-2-enenitrile is CCN1CCCC1=CC=C(C)C#N.
What is the InChIKey of 4-(1-ethylpyrrolidin-2-ylidene)-2-methylbut-2-enenitrile?
The InChIKey is PSPVFYXSLZCWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-3-13-8-4-5-11(13)7-6-10(2)9-12/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 4-(1-ethylpyrrolidin-2-ylidene)-2-methylbut-2-enenitrile?
4-(1-ethylpyrrolidin-2-ylidene)-2-methylbut-2-enenitrile has a molecular weight of 176.26 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylpyrrolidin-2-ylidene)-2-methylbut-2-enenitrile is sourced from PubChem (CID 59360290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).