acetaldehyde;1-methyliminopropan-2-one

C6H11NO2 — CID 54167476

IUPACacetaldehyde;1-methyliminopropan-2-one
SMILESC/N=C/C(C)=O.CC=O
InChIInChI=1S/C4H7NO.C2H4O/c1-4(6)3-5-2;1-2-3/h3H,1-2H3;2H,1H3/b5-3+;
InChIKeyOSRBOZLNLFELDE-WGCWOXMQSA-N
MW129.16 g/mol
LogP0.48
Rot. Bonds1

About acetaldehyde;1-methyliminopropan-2-one

acetaldehyde;1-methyliminopropan-2-one (PubChem CID 54167476) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is acetaldehyde;1-methyliminopropan-2-one.

Molecular Properties

Compound Nameacetaldehyde;1-methyliminopropan-2-one
PubChem CID54167476
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Nameacetaldehyde;1-methyliminopropan-2-one
SMILESC/N=C/C(C)=O.CC=O
InChIInChI=1S/C4H7NO.C2H4O/c1-4(6)3-5-2;1-2-3/h3H,1-2H3;2H,1H3/b5-3+;
InChIKeyOSRBOZLNLFELDE-WGCWOXMQSA-N
XLogP0.48
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Propyliminoacetaldehyde
CID 19958851
2-(Propylideneamino)acetaldehyde
CID 91293001
3-(Methoxymethylimino)propanal
CID 91591943
Acetaldehyde;methanamine;1-methyliminopropan-2-one
CID 91610156
Acetaldehyde;2-ethyliminoacetaldehyde
CID 91614074
N-(2-oxopropylidene)formamide
CID 143179516

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-methyliminopropan-2-one?
The IUPAC name of acetaldehyde;1-methyliminopropan-2-one (CID 54167476) is acetaldehyde;1-methyliminopropan-2-one.
What is the SMILES notation for acetaldehyde;1-methyliminopropan-2-one?
The canonical SMILES for acetaldehyde;1-methyliminopropan-2-one is C/N=C/C(C)=O.CC=O.
What is the InChIKey of acetaldehyde;1-methyliminopropan-2-one?
The InChIKey is OSRBOZLNLFELDE-WGCWOXMQSA-N. The full InChI is InChI=1S/C4H7NO.C2H4O/c1-4(6)3-5-2;1-2-3/h3H,1-2H3;2H,1H3/b5-3+;.
What are the key properties of acetaldehyde;1-methyliminopropan-2-one?
acetaldehyde;1-methyliminopropan-2-one has a molecular weight of 129.16 g/mol, XLogP of 0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-methyliminopropan-2-one is sourced from PubChem (CID 54167476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).