3-(methylideneamino)oxybut-3-en-2-one

C5H7NO2 — CID 144823891

IUPAC3-(methylideneamino)oxybut-3-en-2-one
SMILESC=NOC(=C)C(C)=O
InChIInChI=1S/C5H7NO2/c1-4(7)5(2)8-6-3/h2-3H2,1H3
InChIKeyFMINMJXPJMNBHW-UHFFFAOYSA-N
MW113.12 g/mol
LogP0.72
Rot. Bonds3

About 3-(methylideneamino)oxybut-3-en-2-one

3-(methylideneamino)oxybut-3-en-2-one (PubChem CID 144823891) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is 3-(methylideneamino)oxybut-3-en-2-one.

Molecular Properties

Compound Name3-(methylideneamino)oxybut-3-en-2-one
PubChem CID144823891
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name3-(methylideneamino)oxybut-3-en-2-one
SMILESC=NOC(=C)C(C)=O
InChIInChI=1S/C5H7NO2/c1-4(7)5(2)8-6-3/h2-3H2,1H3
InChIKeyFMINMJXPJMNBHW-UHFFFAOYSA-N
XLogP0.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluorobut-3-en-2-one
CID 158766969
(methylideneamino) 2,2-dimethylpropanoate
CID 141484489
(methylideneamino) propanoate
CID 54043734
3-(2-hydroxyethoxy)but-3-en-2-one
CID 71774845
3-prop-2-enoxybut-3-en-2-one
CID 71774350
3-(2-methylidenehydrazinyl)but-3-en-2-one
CID 163670052
butane-2,3-dione;silyloxysilane
CID 173372168
2-[2-(2-methylprop-2-enoyloxy)propan-2-yldiazenyl]propan-2-yl 2-methylprop-2-enoate
CID 150274011
N-(1-cyclopropylethenoxy)methanimine
CID 146183515
1-(methylideneamino)oxypropan-2-one
CID 142495532
3-(2,2,2-trifluoroethoxy)but-3-en-2-one
CID 71773825
methyl (Z)-2-(methylideneamino)oxybut-2-enoate
CID 142544311

Frequently Asked Questions

What is the IUPAC name of 3-(methylideneamino)oxybut-3-en-2-one?
The IUPAC name of 3-(methylideneamino)oxybut-3-en-2-one (CID 144823891) is 3-(methylideneamino)oxybut-3-en-2-one.
What is the SMILES notation for 3-(methylideneamino)oxybut-3-en-2-one?
The canonical SMILES for 3-(methylideneamino)oxybut-3-en-2-one is C=NOC(=C)C(C)=O.
What is the InChIKey of 3-(methylideneamino)oxybut-3-en-2-one?
The InChIKey is FMINMJXPJMNBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2/c1-4(7)5(2)8-6-3/h2-3H2,1H3.
What are the key properties of 3-(methylideneamino)oxybut-3-en-2-one?
3-(methylideneamino)oxybut-3-en-2-one has a molecular weight of 113.12 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylideneamino)oxybut-3-en-2-one is sourced from PubChem (CID 144823891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).