2-methylidene-N-propylbut-3-enamide

C8H13NO — CID 123592202

IUPAC2-methylidene-N-propylbut-3-enamide
SMILESC=CC(=C)C(=O)NCCC
InChIInChI=1S/C8H13NO/c1-4-6-9-8(10)7(3)5-2/h5H,2-4,6H2,1H3,(H,9,10)
InChIKeyMEBOEMQTUSZERD-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.25
Rot. Bonds4

About 2-methylidene-N-propylbut-3-enamide

2-methylidene-N-propylbut-3-enamide (PubChem CID 123592202) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 2-methylidene-N-propylbut-3-enamide.

Molecular Properties

Compound Name2-methylidene-N-propylbut-3-enamide
PubChem CID123592202
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name2-methylidene-N-propylbut-3-enamide
SMILESC=CC(=C)C(=O)NCCC
InChIInChI=1S/C8H13NO/c1-4-6-9-8(10)7(3)5-2/h5H,2-4,6H2,1H3,(H,9,10)
InChIKeyMEBOEMQTUSZERD-UHFFFAOYSA-N
XLogP1.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-N-propylbut-3-enamide?
The IUPAC name of 2-methylidene-N-propylbut-3-enamide (CID 123592202) is 2-methylidene-N-propylbut-3-enamide.
What is the SMILES notation for 2-methylidene-N-propylbut-3-enamide?
The canonical SMILES for 2-methylidene-N-propylbut-3-enamide is C=CC(=C)C(=O)NCCC.
What is the InChIKey of 2-methylidene-N-propylbut-3-enamide?
The InChIKey is MEBOEMQTUSZERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-6-9-8(10)7(3)5-2/h5H,2-4,6H2,1H3,(H,9,10).
What are the key properties of 2-methylidene-N-propylbut-3-enamide?
2-methylidene-N-propylbut-3-enamide has a molecular weight of 139.20 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-N-propylbut-3-enamide is sourced from PubChem (CID 123592202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).