2-(methyliminomethyl)but-2-enenitrile

C6H8N2 — CID 123529992

IUPAC2-(methyliminomethyl)but-2-enenitrile
SMILESCC=C(C#N)/C=N/C
InChIInChI=1S/C6H8N2/c1-3-6(4-7)5-8-2/h3,5H,1-2H3/b6-3?,8-5+
InChIKeyJVKOSGBMHXFMDY-DUMFPOCZSA-N
MW108.14 g/mol
LogP1.16
Rot. Bonds1

About 2-(methyliminomethyl)but-2-enenitrile

2-(methyliminomethyl)but-2-enenitrile (PubChem CID 123529992) has the molecular formula C6H8N2 and a molecular weight of 108.14 g/mol. Its IUPAC name is 2-(methyliminomethyl)but-2-enenitrile.

Molecular Properties

Compound Name2-(methyliminomethyl)but-2-enenitrile
PubChem CID123529992
Molecular FormulaC6H8N2
Molecular Weight108.14 g/mol
Exact Mass108.07
IUPAC Name2-(methyliminomethyl)but-2-enenitrile
SMILESCC=C(C#N)/C=N/C
InChIInChI=1S/C6H8N2/c1-3-6(4-7)5-8-2/h3,5H,1-2H3/b6-3?,8-5+
InChIKeyJVKOSGBMHXFMDY-DUMFPOCZSA-N
XLogP1.16
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 51.16
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-(methyliminomethyl)but-2-enenitrile?
The IUPAC name of 2-(methyliminomethyl)but-2-enenitrile (CID 123529992) is 2-(methyliminomethyl)but-2-enenitrile.
What is the SMILES notation for 2-(methyliminomethyl)but-2-enenitrile?
The canonical SMILES for 2-(methyliminomethyl)but-2-enenitrile is CC=C(C#N)/C=N/C.
What is the InChIKey of 2-(methyliminomethyl)but-2-enenitrile?
The InChIKey is JVKOSGBMHXFMDY-DUMFPOCZSA-N. The full InChI is InChI=1S/C6H8N2/c1-3-6(4-7)5-8-2/h3,5H,1-2H3/b6-3?,8-5+.
What are the key properties of 2-(methyliminomethyl)but-2-enenitrile?
2-(methyliminomethyl)but-2-enenitrile has a molecular weight of 108.14 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methyliminomethyl)but-2-enenitrile is sourced from PubChem (CID 123529992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).