(3E)-3-(methylaminomethylidene)oxolan-2-one

C6H9NO2 — CID 5357964

IUPAC(3E)-3-(methylaminomethylidene)oxolan-2-one
SMILESCN/C=C1\CCOC1=O
InChIInChI=1S/C6H9NO2/c1-7-4-5-2-3-9-6(5)8/h4,7H,2-3H2,1H3/b5-4+
InChIKeyJWLLZZHOXWKUDO-SNAWJCMRSA-N
MW127.14 g/mol
LogP0.04
Rot. Bonds1

About (3E)-3-(methylaminomethylidene)oxolan-2-one

(3E)-3-(methylaminomethylidene)oxolan-2-one (PubChem CID 5357964) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is (3E)-3-(methylaminomethylidene)oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-(methylaminomethylidene)oxolan-2-one
PubChem CID5357964
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name(3E)-3-(methylaminomethylidene)oxolan-2-one
SMILESCN/C=C1\CCOC1=O
InChIInChI=1S/C6H9NO2/c1-7-4-5-2-3-9-6(5)8/h4,7H,2-3H2,1H3/b5-4+
InChIKeyJWLLZZHOXWKUDO-SNAWJCMRSA-N
XLogP0.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(methylaminomethylidene)oxolan-2-one?
The IUPAC name of (3E)-3-(methylaminomethylidene)oxolan-2-one (CID 5357964) is (3E)-3-(methylaminomethylidene)oxolan-2-one.
What is the SMILES notation for (3E)-3-(methylaminomethylidene)oxolan-2-one?
The canonical SMILES for (3E)-3-(methylaminomethylidene)oxolan-2-one is CN/C=C1\CCOC1=O.
What is the InChIKey of (3E)-3-(methylaminomethylidene)oxolan-2-one?
The InChIKey is JWLLZZHOXWKUDO-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H9NO2/c1-7-4-5-2-3-9-6(5)8/h4,7H,2-3H2,1H3/b5-4+.
What are the key properties of (3E)-3-(methylaminomethylidene)oxolan-2-one?
(3E)-3-(methylaminomethylidene)oxolan-2-one has a molecular weight of 127.14 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(methylaminomethylidene)oxolan-2-one is sourced from PubChem (CID 5357964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).