3-amino-1-iminobutan-2-one

C4H8N2O — CID 174343794

IUPAC3-amino-1-iminobutan-2-one
SMILES[H]/N=C/C(=O)C(C)N
InChIInChI=1S/C4H8N2O/c1-3(6)4(7)2-5/h2-3,5H,6H2,1H3/b5-2+
InChIKeyPVBALALLRYCHGN-GORDUTHDSA-N
MW100.12 g/mol
LogP-0.45
Rot. Bonds2

About 3-amino-1-iminobutan-2-one

3-amino-1-iminobutan-2-one (PubChem CID 174343794) has the molecular formula C4H8N2O and a molecular weight of 100.12 g/mol. Its IUPAC name is 3-amino-1-iminobutan-2-one.

Molecular Properties

Compound Name3-amino-1-iminobutan-2-one
PubChem CID174343794
Molecular FormulaC4H8N2O
Molecular Weight100.12 g/mol
Exact Mass100.06
IUPAC Name3-amino-1-iminobutan-2-one
SMILES[H]/N=C/C(=O)C(C)N
InChIInChI=1S/C4H8N2O/c1-3(6)4(7)2-5/h2-3,5H,6H2,1H3/b5-2+
InChIKeyPVBALALLRYCHGN-GORDUTHDSA-N
XLogP-0.45
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-imino-3-oxobutanoic acid
CID 154477495
(6-imino-2,4-dimethyl-5-oxohexan-2-yl) carbamate
CID 174513579
4-imino-2-methoxy-3-oxobutanoic acid
CID 57243564
(5S)-5-amino-1-iminoheptane-2,6-dione
CID 174311623
3-amino-2-iminobutanamide
CID 123991333
3-amino-2-oxobutanimidamide
CID 140996004
(2S)-2-aminopropanoic acid;methane;palladium
CID 87359274
(E)-5-hydroxy-4-methanimidoyl-2,6-dimethylhept-4-en-3-one
CID 135746746
2-(4-imino-3-oxobutan-2-yl)isoindole-1,3-dione
CID 142150607
(Z)-4-imino-2,3-dimethylbut-2-enamide
CID 142465244
(2R)-2-aminopropanoic acid
CID 18611140
(2S)-2-aminopropanoic acid
CID 18446182

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-iminobutan-2-one?
The IUPAC name of 3-amino-1-iminobutan-2-one (CID 174343794) is 3-amino-1-iminobutan-2-one.
What is the SMILES notation for 3-amino-1-iminobutan-2-one?
The canonical SMILES for 3-amino-1-iminobutan-2-one is [H]/N=C/C(=O)C(C)N.
What is the InChIKey of 3-amino-1-iminobutan-2-one?
The InChIKey is PVBALALLRYCHGN-GORDUTHDSA-N. The full InChI is InChI=1S/C4H8N2O/c1-3(6)4(7)2-5/h2-3,5H,6H2,1H3/b5-2+.
What are the key properties of 3-amino-1-iminobutan-2-one?
3-amino-1-iminobutan-2-one has a molecular weight of 100.12 g/mol, XLogP of -0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-iminobutan-2-one is sourced from PubChem (CID 174343794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).