3-(methyliminomethyl)oxolan-2-one

C6H9NO2 — CID 91375779

IUPAC3-(methyliminomethyl)oxolan-2-one
SMILESC/N=C/C1CCOC1=O
InChIInChI=1S/C6H9NO2/c1-7-4-5-2-3-9-6(5)8/h4-5H,2-3H2,1H3/b7-4+
InChIKeyHQAPXAAUJCGMCQ-QPJJXVBHSA-N
MW127.14 g/mol
LogP0.25
Rot. Bonds1

About 3-(methyliminomethyl)oxolan-2-one

3-(methyliminomethyl)oxolan-2-one (PubChem CID 91375779) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 3-(methyliminomethyl)oxolan-2-one.

Molecular Properties

Compound Name3-(methyliminomethyl)oxolan-2-one
PubChem CID91375779
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name3-(methyliminomethyl)oxolan-2-one
SMILESC/N=C/C1CCOC1=O
InChIInChI=1S/C6H9NO2/c1-7-4-5-2-3-9-6(5)8/h4-5H,2-3H2,1H3/b7-4+
InChIKeyHQAPXAAUJCGMCQ-QPJJXVBHSA-N
XLogP0.25
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methoxycarbonylpropyl-2-oxazoline
CID 167633420
Ethyl 3,4-dihydro-2H-pyrrole-4-carboxylate
CID 45089954
ethyl 3,4-dihydro-2H-pyrrole-3-carboxylate
CID 53894507
Ethyl 2-methyl-3-methyliminopropanoate
CID 57007445
3,4-Dimethyl-5-methyliminooxolan-2-one
CID 59227631
3-(2-Methylpropyliminomethyl)oxolan-2-one
CID 91058260
4-(2-Methylpropylimino)oxolan-2-one
CID 91144067
3-(Butan-2-yliminomethyl)oxolan-2-one
CID 91191412
3-(Ethyliminomethyl)oxolan-2-one
CID 123902192
3-(Tert-butyliminomethyl)oxolan-2-one
CID 123936633
methyl 3,4-dihydro-2H-pyrrole-3-carboxylate
CID 141309340
Ethyl 3-methyl-2-(methyliminomethyl)butanoate
CID 149586221

Frequently Asked Questions

What is the IUPAC name of 3-(methyliminomethyl)oxolan-2-one?
The IUPAC name of 3-(methyliminomethyl)oxolan-2-one (CID 91375779) is 3-(methyliminomethyl)oxolan-2-one.
What is the SMILES notation for 3-(methyliminomethyl)oxolan-2-one?
The canonical SMILES for 3-(methyliminomethyl)oxolan-2-one is C/N=C/C1CCOC1=O.
What is the InChIKey of 3-(methyliminomethyl)oxolan-2-one?
The InChIKey is HQAPXAAUJCGMCQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H9NO2/c1-7-4-5-2-3-9-6(5)8/h4-5H,2-3H2,1H3/b7-4+.
What are the key properties of 3-(methyliminomethyl)oxolan-2-one?
3-(methyliminomethyl)oxolan-2-one has a molecular weight of 127.14 g/mol, XLogP of 0.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methyliminomethyl)oxolan-2-one is sourced from PubChem (CID 91375779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).