3-iminooxan-2-one

C5H7NO2 — CID 123722511

IUPAC3-iminooxan-2-one
SMILES[H]/N=C1\CCCOC1=O
InChIInChI=1S/C5H7NO2/c6-4-2-1-3-8-5(4)7/h6H,1-3H2/b6-4+
InChIKeyNRFUHXNNUHYYKY-GQCTYLIASA-N
MW113.12 g/mol
LogP0.34
Rot. Bonds

About 3-iminooxan-2-one

3-iminooxan-2-one (PubChem CID 123722511) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is 3-iminooxan-2-one.

Molecular Properties

Compound Name3-iminooxan-2-one
PubChem CID123722511
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name3-iminooxan-2-one
SMILES[H]/N=C1\CCCOC1=O
InChIInChI=1S/C5H7NO2/c6-4-2-1-3-8-5(4)7/h6H,1-3H2/b6-4+
InChIKeyNRFUHXNNUHYYKY-GQCTYLIASA-N
XLogP0.34
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-iminopentanoate
CID 21426798
Ethyl iminovalerate
CID 57104375
4-Iminooxan-2-one
CID 90823169
Propyl 2-iminopentanoate
CID 91090530
(3E)-3-methoxyiminooxan-2-one
CID 121269427
3-Methoxyiminooxan-2-one
CID 121269428
Ethyl 2,4-diiminopentanoate
CID 123243019
Ethyl 2-iminopentanoate;hydrochloride
CID 172725136
3-Diazooxan-2-one
CID 172761167
(3Z)-3-hydroxyiminooxan-2-one
CID 101009343

Frequently Asked Questions

What is the IUPAC name of 3-iminooxan-2-one?
The IUPAC name of 3-iminooxan-2-one (CID 123722511) is 3-iminooxan-2-one.
What is the SMILES notation for 3-iminooxan-2-one?
The canonical SMILES for 3-iminooxan-2-one is [H]/N=C1\CCCOC1=O.
What is the InChIKey of 3-iminooxan-2-one?
The InChIKey is NRFUHXNNUHYYKY-GQCTYLIASA-N. The full InChI is InChI=1S/C5H7NO2/c6-4-2-1-3-8-5(4)7/h6H,1-3H2/b6-4+.
What are the key properties of 3-iminooxan-2-one?
3-iminooxan-2-one has a molecular weight of 113.12 g/mol, XLogP of 0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminooxan-2-one is sourced from PubChem (CID 123722511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).