4-imino-3-methyloxolan-2-one

C5H7NO2 — CID 123508374

IUPAC4-imino-3-methyloxolan-2-one
SMILES[H]/N=C1\COC(=O)C1C
InChIInChI=1S/C5H7NO2/c1-3-4(6)2-8-5(3)7/h3,6H,2H2,1H3/b6-4+
InChIKeyMQNQGDLWPRBZCZ-GQCTYLIASA-N
MW113.12 g/mol
LogP0.20
Rot. Bonds

About 4-imino-3-methyloxolan-2-one

4-imino-3-methyloxolan-2-one (PubChem CID 123508374) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is 4-imino-3-methyloxolan-2-one.

Molecular Properties

Compound Name4-imino-3-methyloxolan-2-one
PubChem CID123508374
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name4-imino-3-methyloxolan-2-one
SMILES[H]/N=C1\COC(=O)C1C
InChIInChI=1S/C5H7NO2/c1-3-4(6)2-8-5(3)7/h3,6H,2H2,1H3/b6-4+
InChIKeyMQNQGDLWPRBZCZ-GQCTYLIASA-N
XLogP0.20
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 ≤ 50.20
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 4-imino-3-methyloxolan-2-one?
The IUPAC name of 4-imino-3-methyloxolan-2-one (CID 123508374) is 4-imino-3-methyloxolan-2-one.
What is the SMILES notation for 4-imino-3-methyloxolan-2-one?
The canonical SMILES for 4-imino-3-methyloxolan-2-one is [H]/N=C1\COC(=O)C1C.
What is the InChIKey of 4-imino-3-methyloxolan-2-one?
The InChIKey is MQNQGDLWPRBZCZ-GQCTYLIASA-N. The full InChI is InChI=1S/C5H7NO2/c1-3-4(6)2-8-5(3)7/h3,6H,2H2,1H3/b6-4+.
What are the key properties of 4-imino-3-methyloxolan-2-one?
4-imino-3-methyloxolan-2-one has a molecular weight of 113.12 g/mol, XLogP of 0.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-3-methyloxolan-2-one is sourced from PubChem (CID 123508374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).