3-methyl-N-oxobut-3-enamide

C5H7NO2 — CID 89255440

IUPAC3-methyl-N-oxobut-3-enamide
SMILESC=C(C)CC(=O)N=O
InChIInChI=1S/C5H7NO2/c1-4(2)3-5(7)6-8/h1,3H2,2H3
InChIKeyLOYBMRPWDLZDEX-UHFFFAOYSA-N
MW113.12 g/mol
LogP1.25
Rot. Bonds2

About 3-methyl-N-oxobut-3-enamide

3-methyl-N-oxobut-3-enamide (PubChem CID 89255440) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is 3-methyl-N-oxobut-3-enamide.

Molecular Properties

Compound Name3-methyl-N-oxobut-3-enamide
PubChem CID89255440
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name3-methyl-N-oxobut-3-enamide
SMILESC=C(C)CC(=O)N=O
InChIInChI=1S/C5H7NO2/c1-4(2)3-5(7)6-8/h1,3H2,2H3
InChIKeyLOYBMRPWDLZDEX-UHFFFAOYSA-N
XLogP1.25
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethylhexa-1,5-dien-3-one
CID 20789946
4-methyl-2-methylidenepent-4-enoic acid
CID 22011124
N,4-dioxopentanamide
CID 87531074
3-methylbut-3-enamide;molecular hydrogen
CID 153357956
N,5-dioxohexanamide
CID 146976894
2-hydroxy-2,5-dimethylhex-5-en-3-one
CID 103847177
(3Z)-3-ethenyl-N-oxohexa-3,5-dienamide
CID 89001510
7,7,7-trifluoro-2-methylhept-1-en-4-one
CID 79952720
N-oxobutanamide
CID 87293137
2,5,6-trimethylhept-1-en-4-one
CID 115780430
3-methyl-N-propan-2-ylbut-3-enamide
CID 59532905
(3S)-3-methyl-N-oxopentanamide
CID 174497955

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-oxobut-3-enamide?
The IUPAC name of 3-methyl-N-oxobut-3-enamide (CID 89255440) is 3-methyl-N-oxobut-3-enamide.
What is the SMILES notation for 3-methyl-N-oxobut-3-enamide?
The canonical SMILES for 3-methyl-N-oxobut-3-enamide is C=C(C)CC(=O)N=O.
What is the InChIKey of 3-methyl-N-oxobut-3-enamide?
The InChIKey is LOYBMRPWDLZDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2/c1-4(2)3-5(7)6-8/h1,3H2,2H3.
What are the key properties of 3-methyl-N-oxobut-3-enamide?
3-methyl-N-oxobut-3-enamide has a molecular weight of 113.12 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-oxobut-3-enamide is sourced from PubChem (CID 89255440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).