(E)-N-methyl-N-(3-oxopropyl)but-2-enamide

C8H13NO2 — CID 10898932

IUPAC(E)-N-methyl-N-(3-oxopropyl)but-2-enamide
SMILESC/C=C/C(=O)N(C)CCC=O
InChIInChI=1S/C8H13NO2/c1-3-5-8(11)9(2)6-4-7-10/h3,5,7H,4,6H2,1-2H3/b5-3+
InChIKeyOZAFNRYLQUPMFU-HWKANZROSA-N
MW155.20 g/mol
LogP0.61
Rot. Bonds4

About (E)-N-methyl-N-(3-oxopropyl)but-2-enamide

(E)-N-methyl-N-(3-oxopropyl)but-2-enamide (PubChem CID 10898932) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (E)-N-methyl-N-(3-oxopropyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-(3-oxopropyl)but-2-enamide
PubChem CID10898932
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(E)-N-methyl-N-(3-oxopropyl)but-2-enamide
SMILESC/C=C/C(=O)N(C)CCC=O
InChIInChI=1S/C8H13NO2/c1-3-5-8(11)9(2)6-4-7-10/h3,5,7H,4,6H2,1-2H3/b5-3+
InChIKeyOZAFNRYLQUPMFU-HWKANZROSA-N
XLogP0.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Oxo-1-pyridinyl)propanal
CID 10329446
(E)-N-(3-oxopropyl)but-2-enamide
CID 55298836
N-(2-oxoethyl)-N-prop-2-enylpropanamide
CID 19738505
(Z)-2-[(2,5-dioxopyrrol-1-yl)methyl]but-2-enedial
CID 19776312
3-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanal
CID 19973393
N,N-diethylprop-2-enamide;prop-2-enal
CID 23511066
1-acetyl-3,6-dihydro-2H-pyridine-5-carbaldehyde
CID 23568783
3-(2,5-Dioxopyrrol-1-yl)-2,2-dimethylpropanal
CID 54109257
N-allyl-N-(2-formylethyl)acetamide
CID 57550315
3-(3-Methyl-2-oxo-1-pyridinyl)propanal
CID 63172876
N-methyl-N-propylbut-2-enamide
CID 78983251
3-(2,5-Dioxopyrrol-1-yl)-2-methylpropanal
CID 84032710

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-(3-oxopropyl)but-2-enamide?
The IUPAC name of (E)-N-methyl-N-(3-oxopropyl)but-2-enamide (CID 10898932) is (E)-N-methyl-N-(3-oxopropyl)but-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-(3-oxopropyl)but-2-enamide?
The canonical SMILES for (E)-N-methyl-N-(3-oxopropyl)but-2-enamide is C/C=C/C(=O)N(C)CCC=O.
What is the InChIKey of (E)-N-methyl-N-(3-oxopropyl)but-2-enamide?
The InChIKey is OZAFNRYLQUPMFU-HWKANZROSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-5-8(11)9(2)6-4-7-10/h3,5,7H,4,6H2,1-2H3/b5-3+.
What are the key properties of (E)-N-methyl-N-(3-oxopropyl)but-2-enamide?
(E)-N-methyl-N-(3-oxopropyl)but-2-enamide has a molecular weight of 155.20 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-(3-oxopropyl)but-2-enamide is sourced from PubChem (CID 10898932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).