2-methyl-N-(3-oxopent-4-enyl)prop-2-enamide

C9H13NO2 — CID 22641181

IUPAC2-methyl-N-(3-oxopent-4-enyl)prop-2-enamide
SMILESC=CC(=O)CCNC(=O)C(=C)C
InChIInChI=1S/C9H13NO2/c1-4-8(11)5-6-10-9(12)7(2)3/h4H,1-2,5-6H2,3H3,(H,10,12)
InChIKeyCDFXFEOIIQGCGS-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.82
Rot. Bonds5

About 2-methyl-N-(3-oxopent-4-enyl)prop-2-enamide

2-methyl-N-(3-oxopent-4-enyl)prop-2-enamide (PubChem CID 22641181) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-methyl-N-(3-oxopent-4-enyl)prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-(3-oxopent-4-enyl)prop-2-enamide
PubChem CID22641181
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-methyl-N-(3-oxopent-4-enyl)prop-2-enamide
SMILESC=CC(=O)CCNC(=O)C(=C)C
InChIInChI=1S/C9H13NO2/c1-4-8(11)5-6-10-9(12)7(2)3/h4H,1-2,5-6H2,3H3,(H,10,12)
InChIKeyCDFXFEOIIQGCGS-UHFFFAOYSA-N
XLogP0.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-oxopent-4-enyl)prop-2-enamide?
The IUPAC name of 2-methyl-N-(3-oxopent-4-enyl)prop-2-enamide (CID 22641181) is 2-methyl-N-(3-oxopent-4-enyl)prop-2-enamide.
What is the SMILES notation for 2-methyl-N-(3-oxopent-4-enyl)prop-2-enamide?
The canonical SMILES for 2-methyl-N-(3-oxopent-4-enyl)prop-2-enamide is C=CC(=O)CCNC(=O)C(=C)C.
What is the InChIKey of 2-methyl-N-(3-oxopent-4-enyl)prop-2-enamide?
The InChIKey is CDFXFEOIIQGCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-8(11)5-6-10-9(12)7(2)3/h4H,1-2,5-6H2,3H3,(H,10,12).
What are the key properties of 2-methyl-N-(3-oxopent-4-enyl)prop-2-enamide?
2-methyl-N-(3-oxopent-4-enyl)prop-2-enamide has a molecular weight of 167.21 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-oxopent-4-enyl)prop-2-enamide is sourced from PubChem (CID 22641181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).