2-cyano-3-(methylamino)-N-prop-2-enylpropanamide

C8H13N3O — CID 123197563

IUPAC2-cyano-3-(methylamino)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C#N)CNC
InChIInChI=1S/C8H13N3O/c1-3-4-11-8(12)7(5-9)6-10-2/h3,7,10H,1,4,6H2,2H3,(H,11,12)
InChIKeyWNAJXNOXGYCJHJ-UHFFFAOYSA-N
MW167.21 g/mol
LogP-0.35
Rot. Bonds5

About 2-cyano-3-(methylamino)-N-prop-2-enylpropanamide

2-cyano-3-(methylamino)-N-prop-2-enylpropanamide (PubChem CID 123197563) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-cyano-3-(methylamino)-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-cyano-3-(methylamino)-N-prop-2-enylpropanamide
PubChem CID123197563
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name2-cyano-3-(methylamino)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C#N)CNC
InChIInChI=1S/C8H13N3O/c1-3-4-11-8(12)7(5-9)6-10-2/h3,7,10H,1,4,6H2,2H3,(H,11,12)
InChIKeyWNAJXNOXGYCJHJ-UHFFFAOYSA-N
XLogP-0.35
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-cyano-3-(methylamino)-N-prop-2-enylpropanamide?
The IUPAC name of 2-cyano-3-(methylamino)-N-prop-2-enylpropanamide (CID 123197563) is 2-cyano-3-(methylamino)-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-cyano-3-(methylamino)-N-prop-2-enylpropanamide?
The canonical SMILES for 2-cyano-3-(methylamino)-N-prop-2-enylpropanamide is C=CCNC(=O)C(C#N)CNC.
What is the InChIKey of 2-cyano-3-(methylamino)-N-prop-2-enylpropanamide?
The InChIKey is WNAJXNOXGYCJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-3-4-11-8(12)7(5-9)6-10-2/h3,7,10H,1,4,6H2,2H3,(H,11,12).
What are the key properties of 2-cyano-3-(methylamino)-N-prop-2-enylpropanamide?
2-cyano-3-(methylamino)-N-prop-2-enylpropanamide has a molecular weight of 167.21 g/mol, XLogP of -0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(methylamino)-N-prop-2-enylpropanamide is sourced from PubChem (CID 123197563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).