3-imino-4,5-dimethyloxolan-2-one

C6H9NO2 — CID 91585858

IUPAC3-imino-4,5-dimethyloxolan-2-one
SMILES[H]/N=C1\C(=O)OC(C)C1C
InChIInChI=1S/C6H9NO2/c1-3-4(2)9-6(8)5(3)7/h3-4,7H,1-2H3/b7-5-
InChIKeyKMFDGRLINADEMV-ALCCZGGFSA-N
MW127.14 g/mol
LogP0.59
Rot. Bonds

About 3-imino-4,5-dimethyloxolan-2-one

3-imino-4,5-dimethyloxolan-2-one (PubChem CID 91585858) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 3-imino-4,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name3-imino-4,5-dimethyloxolan-2-one
PubChem CID91585858
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name3-imino-4,5-dimethyloxolan-2-one
SMILES[H]/N=C1\C(=O)OC(C)C1C
InChIInChI=1S/C6H9NO2/c1-3-4(2)9-6(8)5(3)7/h3-4,7H,1-2H3/b7-5-
InChIKeyKMFDGRLINADEMV-ALCCZGGFSA-N
XLogP0.59
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-imino-4,5-dimethyloxolan-2-one?
The IUPAC name of 3-imino-4,5-dimethyloxolan-2-one (CID 91585858) is 3-imino-4,5-dimethyloxolan-2-one.
What is the SMILES notation for 3-imino-4,5-dimethyloxolan-2-one?
The canonical SMILES for 3-imino-4,5-dimethyloxolan-2-one is [H]/N=C1\C(=O)OC(C)C1C.
What is the InChIKey of 3-imino-4,5-dimethyloxolan-2-one?
The InChIKey is KMFDGRLINADEMV-ALCCZGGFSA-N. The full InChI is InChI=1S/C6H9NO2/c1-3-4(2)9-6(8)5(3)7/h3-4,7H,1-2H3/b7-5-.
What are the key properties of 3-imino-4,5-dimethyloxolan-2-one?
3-imino-4,5-dimethyloxolan-2-one has a molecular weight of 127.14 g/mol, XLogP of 0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-4,5-dimethyloxolan-2-one is sourced from PubChem (CID 91585858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).