(3E)-3-hydroxyimino-1-(1-methylazetidin-2-yl)butan-1-one

C8H14N2O2 — CID 91349002

IUPAC(3E)-3-hydroxyimino-1-(1-methylazetidin-2-yl)butan-1-one
SMILESC/C(CC(=O)C1CCN1C)=N\O
InChIInChI=1S/C8H14N2O2/c1-6(9-12)5-8(11)7-3-4-10(7)2/h7,12H,3-5H2,1-2H3/b9-6+
InChIKeyJNYJFQLFGCJYDX-RMKNXTFCSA-N
MW170.21 g/mol
LogP0.50
Rot. Bonds3

About (3E)-3-hydroxyimino-1-(1-methylazetidin-2-yl)butan-1-one

(3E)-3-hydroxyimino-1-(1-methylazetidin-2-yl)butan-1-one (PubChem CID 91349002) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3E)-3-hydroxyimino-1-(1-methylazetidin-2-yl)butan-1-one.

Molecular Properties

Compound Name(3E)-3-hydroxyimino-1-(1-methylazetidin-2-yl)butan-1-one
PubChem CID91349002
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name(3E)-3-hydroxyimino-1-(1-methylazetidin-2-yl)butan-1-one
SMILESC/C(CC(=O)C1CCN1C)=N\O
InChIInChI=1S/C8H14N2O2/c1-6(9-12)5-8(11)7-3-4-10(7)2/h7,12H,3-5H2,1-2H3/b9-6+
InChIKeyJNYJFQLFGCJYDX-RMKNXTFCSA-N
XLogP0.50
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

3-hydroxyimino-1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one
CID 86749483
(2S)-1-methylazetidine-2-carboxamide
CID 59708444
methane;1-(1-methylpyrrolidin-2-yl)propan-1-one
CID 159643972
2-amino-1-(1-methylpyrrolidin-2-yl)ethanone
CID 83479164
1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one
CID 89049382
N-(1-aminoethylidene)-1-methylpiperidine-2-carboxamide
CID 144817633
(2R)-N-acetyl-1-methylpyrrolidine-2-carboxamide
CID 90115350
butan-2-one;ethane;1-(1-methylpyrrolidin-2-yl)ethanone
CID 91387688
(1-methylazetidin-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 145087552
methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
(2S)-1-methylpyrrolidine-2-carboxylic acid
CID 158548617
3-amino-3-hydroxyimino-N-[(1-methylpiperidin-2-yl)methyl]propanamide
CID 76930279

Frequently Asked Questions

What is the IUPAC name of (3E)-3-hydroxyimino-1-(1-methylazetidin-2-yl)butan-1-one?
The IUPAC name of (3E)-3-hydroxyimino-1-(1-methylazetidin-2-yl)butan-1-one (CID 91349002) is (3E)-3-hydroxyimino-1-(1-methylazetidin-2-yl)butan-1-one.
What is the SMILES notation for (3E)-3-hydroxyimino-1-(1-methylazetidin-2-yl)butan-1-one?
The canonical SMILES for (3E)-3-hydroxyimino-1-(1-methylazetidin-2-yl)butan-1-one is C/C(CC(=O)C1CCN1C)=N\O.
What is the InChIKey of (3E)-3-hydroxyimino-1-(1-methylazetidin-2-yl)butan-1-one?
The InChIKey is JNYJFQLFGCJYDX-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-6(9-12)5-8(11)7-3-4-10(7)2/h7,12H,3-5H2,1-2H3/b9-6+.
What are the key properties of (3E)-3-hydroxyimino-1-(1-methylazetidin-2-yl)butan-1-one?
(3E)-3-hydroxyimino-1-(1-methylazetidin-2-yl)butan-1-one has a molecular weight of 170.21 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-hydroxyimino-1-(1-methylazetidin-2-yl)butan-1-one is sourced from PubChem (CID 91349002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).