2-(cyclopenta-1,3-dien-1-ylmethylidene)propanedinitrile

C9H6N2 — CID 12599822

IUPAC2-(cyclopenta-1,3-dien-1-ylmethylidene)propanedinitrile
SMILESN#CC(C#N)=CC1=CC=CC1
InChIInChI=1S/C9H6N2/c10-6-9(7-11)5-8-3-1-2-4-8/h1-3,5H,4H2
InChIKeyATNVGLXQYIEJDK-UHFFFAOYSA-N
MW142.16 g/mol
LogP1.85
Rot. Bonds1

About 2-(cyclopenta-1,3-dien-1-ylmethylidene)propanedinitrile

2-(cyclopenta-1,3-dien-1-ylmethylidene)propanedinitrile (PubChem CID 12599822) has the molecular formula C9H6N2 and a molecular weight of 142.16 g/mol. Its IUPAC name is 2-(cyclopenta-1,3-dien-1-ylmethylidene)propanedinitrile.

Molecular Properties

Compound Name2-(cyclopenta-1,3-dien-1-ylmethylidene)propanedinitrile
PubChem CID12599822
Molecular FormulaC9H6N2
Molecular Weight142.16 g/mol
Exact Mass142.05
IUPAC Name2-(cyclopenta-1,3-dien-1-ylmethylidene)propanedinitrile
SMILESN#CC(C#N)=CC1=CC=CC1
InChIInChI=1S/C9H6N2/c10-6-9(7-11)5-8-3-1-2-4-8/h1-3,5H,4H2
InChIKeyATNVGLXQYIEJDK-UHFFFAOYSA-N
XLogP1.85
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 51.85
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 2-(cyclopenta-1,3-dien-1-ylmethylidene)propanedinitrile?
The IUPAC name of 2-(cyclopenta-1,3-dien-1-ylmethylidene)propanedinitrile (CID 12599822) is 2-(cyclopenta-1,3-dien-1-ylmethylidene)propanedinitrile.
What is the SMILES notation for 2-(cyclopenta-1,3-dien-1-ylmethylidene)propanedinitrile?
The canonical SMILES for 2-(cyclopenta-1,3-dien-1-ylmethylidene)propanedinitrile is N#CC(C#N)=CC1=CC=CC1.
What is the InChIKey of 2-(cyclopenta-1,3-dien-1-ylmethylidene)propanedinitrile?
The InChIKey is ATNVGLXQYIEJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2/c10-6-9(7-11)5-8-3-1-2-4-8/h1-3,5H,4H2.
What are the key properties of 2-(cyclopenta-1,3-dien-1-ylmethylidene)propanedinitrile?
2-(cyclopenta-1,3-dien-1-ylmethylidene)propanedinitrile has a molecular weight of 142.16 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopenta-1,3-dien-1-ylmethylidene)propanedinitrile is sourced from PubChem (CID 12599822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).