(E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enenitrile

C13H14N2 — CID 10655579

IUPAC(E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enenitrile
SMILESN#C/C=C(\c1ccccc1)N1CCCC1
InChIInChI=1S/C13H14N2/c14-9-8-13(15-10-4-5-11-15)12-6-2-1-3-7-12/h1-3,6-8H,4-5,10-11H2/b13-8+
InChIKeyNBDNSZDDNDPVKQ-MDWZMJQESA-N
MW198.27 g/mol
LogP2.65
Rot. Bonds2

About (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enenitrile

(E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enenitrile (PubChem CID 10655579) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enenitrile
PubChem CID10655579
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name(E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enenitrile
SMILESN#C/C=C(\c1ccccc1)N1CCCC1
InChIInChI=1S/C13H14N2/c14-9-8-13(15-10-4-5-11-15)12-6-2-1-3-7-12/h1-3,6-8H,4-5,10-11H2/b13-8+
InChIKeyNBDNSZDDNDPVKQ-MDWZMJQESA-N
XLogP2.65
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.65
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 (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enenitrile?
The IUPAC name of (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enenitrile (CID 10655579) is (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enenitrile is N#C/C=C(\c1ccccc1)N1CCCC1.
What is the InChIKey of (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enenitrile?
The InChIKey is NBDNSZDDNDPVKQ-MDWZMJQESA-N. The full InChI is InChI=1S/C13H14N2/c14-9-8-13(15-10-4-5-11-15)12-6-2-1-3-7-12/h1-3,6-8H,4-5,10-11H2/b13-8+.
What are the key properties of (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enenitrile?
(E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enenitrile has a molecular weight of 198.27 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enenitrile is sourced from PubChem (CID 10655579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).