hydroxy-methyl-(2-oxopropylidene)azanium

C4H8NO2+ — CID 91181979

IUPAChydroxy-methyl-(2-oxopropylidene)azanium
SMILESCC(=O)C=[N+](C)O
InChIInChI=1S/C4H8NO2/c1-4(6)3-5(2)7/h3,7H,1-2H3/q+1
InChIKeyOJLMFHJKTXDGJD-UHFFFAOYSA-N
MW102.11 g/mol
LogP-0.32
Rot. Bonds1

About hydroxy-methyl-(2-oxopropylidene)azanium

hydroxy-methyl-(2-oxopropylidene)azanium (PubChem CID 91181979) has the molecular formula C4H8NO2+ and a molecular weight of 102.11 g/mol. Its IUPAC name is hydroxy-methyl-(2-oxopropylidene)azanium.

Molecular Properties

Compound Namehydroxy-methyl-(2-oxopropylidene)azanium
PubChem CID91181979
Molecular FormulaC4H8NO2+
Molecular Weight102.11 g/mol
Exact Mass102.05
IUPAC Namehydroxy-methyl-(2-oxopropylidene)azanium
SMILESCC(=O)C=[N+](C)O
InChIInChI=1S/C4H8NO2/c1-4(6)3-5(2)7/h3,7H,1-2H3/q+1
InChIKeyOJLMFHJKTXDGJD-UHFFFAOYSA-N
XLogP-0.32
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.11
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze hydroxy-methyl-(2-oxopropylidene)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Isonitrosoacetone
CID 6399095
Butanal, 2-oxo-, 1-oxime
CID 9570538
2-Oxopropanal-1-oxime
CID 6399213
(Z)-2-Oxopropanal oxime
CID 6399090
2-Oxobutanal 1-oxime
CID 6399233
Pentanal, 2-oxo-, 1-oxime
CID 9554225
(1Z)-1-hydroxyiminopentan-2-one
CID 6445871
(4E)-4-hydroxyiminobutan-2-one
CID 20193310
1-Hydroxyiminopentan-2-one
CID 6410471
(1Z)-1-hydroxyiminobutan-2-one
CID 6434183
(1E)-1-hydroxyiminopentan-3-one
CID 21832271
1-Methanidyliminopropan-2-one;2-oxopropylideneazanide;tungsten(2+)
CID 22986874

Frequently Asked Questions

What is the IUPAC name of hydroxy-methyl-(2-oxopropylidene)azanium?
The IUPAC name of hydroxy-methyl-(2-oxopropylidene)azanium (CID 91181979) is hydroxy-methyl-(2-oxopropylidene)azanium.
What is the SMILES notation for hydroxy-methyl-(2-oxopropylidene)azanium?
The canonical SMILES for hydroxy-methyl-(2-oxopropylidene)azanium is CC(=O)C=[N+](C)O.
What is the InChIKey of hydroxy-methyl-(2-oxopropylidene)azanium?
The InChIKey is OJLMFHJKTXDGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8NO2/c1-4(6)3-5(2)7/h3,7H,1-2H3/q+1.
What are the key properties of hydroxy-methyl-(2-oxopropylidene)azanium?
hydroxy-methyl-(2-oxopropylidene)azanium has a molecular weight of 102.11 g/mol, XLogP of -0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-methyl-(2-oxopropylidene)azanium is sourced from PubChem (CID 91181979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).