N-cyano-N-methylbut-3-enamide

C6H8N2O — CID 57077404

IUPACN-cyano-N-methylbut-3-enamide
SMILESC=CCC(=O)N(C)C#N
InChIInChI=1S/C6H8N2O/c1-3-4-6(9)8(2)5-7/h3H,1,4H2,2H3
InChIKeySPBVSQSCWDFRGC-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.50
Rot. Bonds2

About N-cyano-N-methylbut-3-enamide

N-cyano-N-methylbut-3-enamide (PubChem CID 57077404) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is N-cyano-N-methylbut-3-enamide.

Molecular Properties

Compound NameN-cyano-N-methylbut-3-enamide
PubChem CID57077404
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC NameN-cyano-N-methylbut-3-enamide
SMILESC=CCC(=O)N(C)C#N
InChIInChI=1S/C6H8N2O/c1-3-4-6(9)8(2)5-7/h3H,1,4H2,2H3
InChIKeySPBVSQSCWDFRGC-UHFFFAOYSA-N
XLogP0.50
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-N-methylbut-3-enamide?
The IUPAC name of N-cyano-N-methylbut-3-enamide (CID 57077404) is N-cyano-N-methylbut-3-enamide.
What is the SMILES notation for N-cyano-N-methylbut-3-enamide?
The canonical SMILES for N-cyano-N-methylbut-3-enamide is C=CCC(=O)N(C)C#N.
What is the InChIKey of N-cyano-N-methylbut-3-enamide?
The InChIKey is SPBVSQSCWDFRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-3-4-6(9)8(2)5-7/h3H,1,4H2,2H3.
What are the key properties of N-cyano-N-methylbut-3-enamide?
N-cyano-N-methylbut-3-enamide has a molecular weight of 124.14 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N-methylbut-3-enamide is sourced from PubChem (CID 57077404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).