2-prop-2-enylidenepropanedinitrile

C6H4N2 — CID 18364589

IUPAC2-prop-2-enylidenepropanedinitrile
SMILESC=CC=C(C#N)C#N
InChIInChI=1S/C6H4N2/c1-2-3-6(4-7)5-8/h2-3H,1H2
InChIKeyWFYXNYMBYDZLLP-UHFFFAOYSA-N
MW104.11 g/mol
LogP1.15
Rot. Bonds1

About 2-prop-2-enylidenepropanedinitrile

2-prop-2-enylidenepropanedinitrile (PubChem CID 18364589) has the molecular formula C6H4N2 and a molecular weight of 104.11 g/mol. Its IUPAC name is 2-prop-2-enylidenepropanedinitrile.

Molecular Properties

Compound Name2-prop-2-enylidenepropanedinitrile
PubChem CID18364589
Molecular FormulaC6H4N2
Molecular Weight104.11 g/mol
Exact Mass104.04
IUPAC Name2-prop-2-enylidenepropanedinitrile
SMILESC=CC=C(C#N)C#N
InChIInChI=1S/C6H4N2/c1-2-3-6(4-7)5-8/h2-3H,1H2
InChIKeyWFYXNYMBYDZLLP-UHFFFAOYSA-N
XLogP1.15
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.11
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylidenepropanedinitrile?
The IUPAC name of 2-prop-2-enylidenepropanedinitrile (CID 18364589) is 2-prop-2-enylidenepropanedinitrile.
What is the SMILES notation for 2-prop-2-enylidenepropanedinitrile?
The canonical SMILES for 2-prop-2-enylidenepropanedinitrile is C=CC=C(C#N)C#N.
What is the InChIKey of 2-prop-2-enylidenepropanedinitrile?
The InChIKey is WFYXNYMBYDZLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2/c1-2-3-6(4-7)5-8/h2-3H,1H2.
What are the key properties of 2-prop-2-enylidenepropanedinitrile?
2-prop-2-enylidenepropanedinitrile has a molecular weight of 104.11 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylidenepropanedinitrile is sourced from PubChem (CID 18364589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).