1-(methylideneamino)oxypropan-2-one

C4H7NO2 — CID 142495532

IUPAC1-(methylideneamino)oxypropan-2-one
SMILESC=NOCC(C)=O
InChIInChI=1S/C4H7NO2/c1-4(6)3-7-5-2/h2-3H2,1H3
InChIKeyQMSFFDRVPOTONR-UHFFFAOYSA-N
MW101.11 g/mol
LogP0.21
Rot. Bonds3

About 1-(methylideneamino)oxypropan-2-one

1-(methylideneamino)oxypropan-2-one (PubChem CID 142495532) has the molecular formula C4H7NO2 and a molecular weight of 101.11 g/mol. Its IUPAC name is 1-(methylideneamino)oxypropan-2-one.

Molecular Properties

Compound Name1-(methylideneamino)oxypropan-2-one
PubChem CID142495532
Molecular FormulaC4H7NO2
Molecular Weight101.11 g/mol
Exact Mass101.05
IUPAC Name1-(methylideneamino)oxypropan-2-one
SMILESC=NOCC(C)=O
InChIInChI=1S/C4H7NO2/c1-4(6)3-7-5-2/h2-3H2,1H3
InChIKeyQMSFFDRVPOTONR-UHFFFAOYSA-N
XLogP0.21
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.11
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-aminooxypropan-2-one
CID 20700160
(2E)-4-chloro-3-oxo-2-(2-oxopropoxyimino)butanoic acid
CID 91264155
methanol;2-oxopropyl acetate
CID 174729097
2-oxopropyl acetate;bis(vanadium)
CID 175077929
N-(2-oxopropoxy)formamide
CID 174709773
methoxyethane;1-methoxypropan-2-one
CID 159894285
2-oxopropyl formate
CID 10920454
1-(2-methylprop-1-enoxy)propan-2-one
CID 12741667
3-(methylideneamino)oxybut-3-en-2-one
CID 144823891
1-aminooxypropan-2-one;1-aminopropan-2-one
CID 158191453
magnesium;1-ethoxypropan-2-one;hydride
CID 173062640
(methylideneamino) propanoate
CID 54043734

Frequently Asked Questions

What is the IUPAC name of 1-(methylideneamino)oxypropan-2-one?
The IUPAC name of 1-(methylideneamino)oxypropan-2-one (CID 142495532) is 1-(methylideneamino)oxypropan-2-one.
What is the SMILES notation for 1-(methylideneamino)oxypropan-2-one?
The canonical SMILES for 1-(methylideneamino)oxypropan-2-one is C=NOCC(C)=O.
What is the InChIKey of 1-(methylideneamino)oxypropan-2-one?
The InChIKey is QMSFFDRVPOTONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2/c1-4(6)3-7-5-2/h2-3H2,1H3.
What are the key properties of 1-(methylideneamino)oxypropan-2-one?
1-(methylideneamino)oxypropan-2-one has a molecular weight of 101.11 g/mol, XLogP of 0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylideneamino)oxypropan-2-one is sourced from PubChem (CID 142495532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).