2-[(4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile

C14H13N3 — CID 963287

IUPAC2-[(4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(N2CCCC2)cc1
InChIInChI=1S/C14H13N3/c15-10-13(11-16)9-12-3-5-14(6-4-12)17-7-1-2-8-17/h3-6,9H,1-2,7-8H2
InChIKeyNFYMRPGLBPFTAL-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.72
Rot. Bonds2

About 2-[(4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile

2-[(4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile (PubChem CID 963287) has the molecular formula C14H13N3 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-[(4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile
PubChem CID963287
Molecular FormulaC14H13N3
Molecular Weight223.28 g/mol
Exact Mass223.11
IUPAC Name2-[(4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(N2CCCC2)cc1
InChIInChI=1S/C14H13N3/c15-10-13(11-16)9-12-3-5-14(6-4-12)17-7-1-2-8-17/h3-6,9H,1-2,7-8H2
InChIKeyNFYMRPGLBPFTAL-UHFFFAOYSA-N
XLogP2.72
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile (CID 963287) is 2-[(4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(N2CCCC2)cc1.
What is the InChIKey of 2-[(4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile?
The InChIKey is NFYMRPGLBPFTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3/c15-10-13(11-16)9-12-3-5-14(6-4-12)17-7-1-2-8-17/h3-6,9H,1-2,7-8H2.
What are the key properties of 2-[(4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile?
2-[(4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile has a molecular weight of 223.28 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyrrolidin-1-ylphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 963287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).