2-prop-1-enylpropanedinitrile

C6H6N2 — CID 57101311

IUPAC2-prop-1-enylpropanedinitrile
SMILESCC=CC(C#N)C#N
InChIInChI=1S/C6H6N2/c1-2-3-6(4-7)5-8/h2-3,6H,1H3
InChIKeyJPZSPLLXMCDSED-UHFFFAOYSA-N
MW106.13 g/mol
LogP1.23
Rot. Bonds1

About 2-prop-1-enylpropanedinitrile

2-prop-1-enylpropanedinitrile (PubChem CID 57101311) has the molecular formula C6H6N2 and a molecular weight of 106.13 g/mol. Its IUPAC name is 2-prop-1-enylpropanedinitrile.

Molecular Properties

Compound Name2-prop-1-enylpropanedinitrile
PubChem CID57101311
Molecular FormulaC6H6N2
Molecular Weight106.13 g/mol
Exact Mass106.05
IUPAC Name2-prop-1-enylpropanedinitrile
SMILESCC=CC(C#N)C#N
InChIInChI=1S/C6H6N2/c1-2-3-6(4-7)5-8/h2-3,6H,1H3
InChIKeyJPZSPLLXMCDSED-UHFFFAOYSA-N
XLogP1.23
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.13
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-1-enylpropanedinitrile?
The IUPAC name of 2-prop-1-enylpropanedinitrile (CID 57101311) is 2-prop-1-enylpropanedinitrile.
What is the SMILES notation for 2-prop-1-enylpropanedinitrile?
The canonical SMILES for 2-prop-1-enylpropanedinitrile is CC=CC(C#N)C#N.
What is the InChIKey of 2-prop-1-enylpropanedinitrile?
The InChIKey is JPZSPLLXMCDSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2/c1-2-3-6(4-7)5-8/h2-3,6H,1H3.
What are the key properties of 2-prop-1-enylpropanedinitrile?
2-prop-1-enylpropanedinitrile has a molecular weight of 106.13 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-enylpropanedinitrile is sourced from PubChem (CID 57101311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).