2-[(2-pyrrolidin-1-ylcyclohexen-1-yl)methylidene]propanedinitrile

C14H17N3 — CID 730448

IUPAC2-[(2-pyrrolidin-1-ylcyclohexen-1-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=CC1=C(N2CCCC2)CCCC1
InChIInChI=1S/C14H17N3/c15-10-12(11-16)9-13-5-1-2-6-14(13)17-7-3-4-8-17/h9H,1-8H2
InChIKeyIOUIJVOEWWITCG-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.88
Rot. Bonds2

About 2-[(2-pyrrolidin-1-ylcyclohexen-1-yl)methylidene]propanedinitrile

2-[(2-pyrrolidin-1-ylcyclohexen-1-yl)methylidene]propanedinitrile (PubChem CID 730448) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-[(2-pyrrolidin-1-ylcyclohexen-1-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-pyrrolidin-1-ylcyclohexen-1-yl)methylidene]propanedinitrile
PubChem CID730448
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name2-[(2-pyrrolidin-1-ylcyclohexen-1-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=CC1=C(N2CCCC2)CCCC1
InChIInChI=1S/C14H17N3/c15-10-12(11-16)9-13-5-1-2-6-14(13)17-7-3-4-8-17/h9H,1-8H2
InChIKeyIOUIJVOEWWITCG-UHFFFAOYSA-N
XLogP2.88
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.88
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-[(2-pyrrolidin-1-ylcyclohexen-1-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-pyrrolidin-1-ylcyclohexen-1-yl)methylidene]propanedinitrile (CID 730448) is 2-[(2-pyrrolidin-1-ylcyclohexen-1-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-pyrrolidin-1-ylcyclohexen-1-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-pyrrolidin-1-ylcyclohexen-1-yl)methylidene]propanedinitrile is N#CC(C#N)=CC1=C(N2CCCC2)CCCC1.
What is the InChIKey of 2-[(2-pyrrolidin-1-ylcyclohexen-1-yl)methylidene]propanedinitrile?
The InChIKey is IOUIJVOEWWITCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c15-10-12(11-16)9-13-5-1-2-6-14(13)17-7-3-4-8-17/h9H,1-8H2.
What are the key properties of 2-[(2-pyrrolidin-1-ylcyclohexen-1-yl)methylidene]propanedinitrile?
2-[(2-pyrrolidin-1-ylcyclohexen-1-yl)methylidene]propanedinitrile has a molecular weight of 227.31 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-pyrrolidin-1-ylcyclohexen-1-yl)methylidene]propanedinitrile is sourced from PubChem (CID 730448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).