2-(methylideneamino)prop-2-enenitrile

C4H4N2 — CID 86449523

IUPAC2-(methylideneamino)prop-2-enenitrile
SMILESC=NC(=C)C#N
InChIInChI=1S/C4H4N2/c1-4(3-5)6-2/h1-2H2
InChIKeyITHKENCTUWNIHF-UHFFFAOYSA-N
MW80.09 g/mol
LogP0.72
Rot. Bonds1

About 2-(methylideneamino)prop-2-enenitrile

2-(methylideneamino)prop-2-enenitrile (PubChem CID 86449523) has the molecular formula C4H4N2 and a molecular weight of 80.09 g/mol. Its IUPAC name is 2-(methylideneamino)prop-2-enenitrile.

Molecular Properties

Compound Name2-(methylideneamino)prop-2-enenitrile
PubChem CID86449523
Molecular FormulaC4H4N2
Molecular Weight80.09 g/mol
Exact Mass80.04
IUPAC Name2-(methylideneamino)prop-2-enenitrile
SMILESC=NC(=C)C#N
InChIInChI=1S/C4H4N2/c1-4(3-5)6-2/h1-2H2
InChIKeyITHKENCTUWNIHF-UHFFFAOYSA-N
XLogP0.72
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50080.09
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylideneamino)prop-2-enenitrile?
The IUPAC name of 2-(methylideneamino)prop-2-enenitrile (CID 86449523) is 2-(methylideneamino)prop-2-enenitrile.
What is the SMILES notation for 2-(methylideneamino)prop-2-enenitrile?
The canonical SMILES for 2-(methylideneamino)prop-2-enenitrile is C=NC(=C)C#N.
What is the InChIKey of 2-(methylideneamino)prop-2-enenitrile?
The InChIKey is ITHKENCTUWNIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2/c1-4(3-5)6-2/h1-2H2.
What are the key properties of 2-(methylideneamino)prop-2-enenitrile?
2-(methylideneamino)prop-2-enenitrile has a molecular weight of 80.09 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylideneamino)prop-2-enenitrile is sourced from PubChem (CID 86449523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).