3-(2-methylpyrrolidin-1-yl)-3-phenylprop-2-enenitrile

C14H16N2 — CID 164683615

IUPAC3-(2-methylpyrrolidin-1-yl)-3-phenylprop-2-enenitrile
SMILESCC1CCCN1C(=CC#N)c1ccccc1
InChIInChI=1S/C14H16N2/c1-12-6-5-11-16(12)14(9-10-15)13-7-3-2-4-8-13/h2-4,7-9,12H,5-6,11H2,1H3
InChIKeyGZBUPVXWNJYPRS-UHFFFAOYSA-N
MW212.30 g/mol
LogP3.04
Rot. Bonds2

About 3-(2-methylpyrrolidin-1-yl)-3-phenylprop-2-enenitrile

3-(2-methylpyrrolidin-1-yl)-3-phenylprop-2-enenitrile (PubChem CID 164683615) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 3-(2-methylpyrrolidin-1-yl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3-(2-methylpyrrolidin-1-yl)-3-phenylprop-2-enenitrile
PubChem CID164683615
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name3-(2-methylpyrrolidin-1-yl)-3-phenylprop-2-enenitrile
SMILESCC1CCCN1C(=CC#N)c1ccccc1
InChIInChI=1S/C14H16N2/c1-12-6-5-11-16(12)14(9-10-15)13-7-3-2-4-8-13/h2-4,7-9,12H,5-6,11H2,1H3
InChIKeyGZBUPVXWNJYPRS-UHFFFAOYSA-N
XLogP3.04
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 53.04
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 3-(2-methylpyrrolidin-1-yl)-3-phenylprop-2-enenitrile?
The IUPAC name of 3-(2-methylpyrrolidin-1-yl)-3-phenylprop-2-enenitrile (CID 164683615) is 3-(2-methylpyrrolidin-1-yl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for 3-(2-methylpyrrolidin-1-yl)-3-phenylprop-2-enenitrile?
The canonical SMILES for 3-(2-methylpyrrolidin-1-yl)-3-phenylprop-2-enenitrile is CC1CCCN1C(=CC#N)c1ccccc1.
What is the InChIKey of 3-(2-methylpyrrolidin-1-yl)-3-phenylprop-2-enenitrile?
The InChIKey is GZBUPVXWNJYPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2/c1-12-6-5-11-16(12)14(9-10-15)13-7-3-2-4-8-13/h2-4,7-9,12H,5-6,11H2,1H3.
What are the key properties of 3-(2-methylpyrrolidin-1-yl)-3-phenylprop-2-enenitrile?
3-(2-methylpyrrolidin-1-yl)-3-phenylprop-2-enenitrile has a molecular weight of 212.30 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrrolidin-1-yl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 164683615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).