2-(3-cyano-1,3-dihydropyrrol-2-ylidene)propanedinitrile

C8H4N4 — CID 139655139

IUPAC2-(3-cyano-1,3-dihydropyrrol-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1NC=CC1C#N
InChIInChI=1S/C8H4N4/c9-3-6-1-2-12-8(6)7(4-10)5-11/h1-2,6,12H
InChIKeyFTIMCCIBSMWLCR-UHFFFAOYSA-N
MW156.15 g/mol
LogP0.54
Rot. Bonds

About 2-(3-cyano-1,3-dihydropyrrol-2-ylidene)propanedinitrile

2-(3-cyano-1,3-dihydropyrrol-2-ylidene)propanedinitrile (PubChem CID 139655139) has the molecular formula C8H4N4 and a molecular weight of 156.15 g/mol. Its IUPAC name is 2-(3-cyano-1,3-dihydropyrrol-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3-cyano-1,3-dihydropyrrol-2-ylidene)propanedinitrile
PubChem CID139655139
Molecular FormulaC8H4N4
Molecular Weight156.15 g/mol
Exact Mass156.04
IUPAC Name2-(3-cyano-1,3-dihydropyrrol-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1NC=CC1C#N
InChIInChI=1S/C8H4N4/c9-3-6-1-2-12-8(6)7(4-10)5-11/h1-2,6,12H
InChIKeyFTIMCCIBSMWLCR-UHFFFAOYSA-N
XLogP0.54
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.15
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-cyano-1,3-dihydropyrrol-2-ylidene)propanedinitrile?
The IUPAC name of 2-(3-cyano-1,3-dihydropyrrol-2-ylidene)propanedinitrile (CID 139655139) is 2-(3-cyano-1,3-dihydropyrrol-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(3-cyano-1,3-dihydropyrrol-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(3-cyano-1,3-dihydropyrrol-2-ylidene)propanedinitrile is N#CC(C#N)=C1NC=CC1C#N.
What is the InChIKey of 2-(3-cyano-1,3-dihydropyrrol-2-ylidene)propanedinitrile?
The InChIKey is FTIMCCIBSMWLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N4/c9-3-6-1-2-12-8(6)7(4-10)5-11/h1-2,6,12H.
What are the key properties of 2-(3-cyano-1,3-dihydropyrrol-2-ylidene)propanedinitrile?
2-(3-cyano-1,3-dihydropyrrol-2-ylidene)propanedinitrile has a molecular weight of 156.15 g/mol, XLogP of 0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-1,3-dihydropyrrol-2-ylidene)propanedinitrile is sourced from PubChem (CID 139655139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).