ethyl 2-methyl-2H-azirine-3-carboxylate

C6H9NO2 — CID 12803928

IUPACethyl 2-methyl-2H-azirine-3-carboxylate
SMILESCCOC(=O)C1=NC1C
InChIInChI=1S/C6H9NO2/c1-3-9-6(8)5-4(2)7-5/h4H,3H2,1-2H3
InChIKeyJGACGWFNMFRIED-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.39
Rot. Bonds2

About ethyl 2-methyl-2H-azirine-3-carboxylate

ethyl 2-methyl-2H-azirine-3-carboxylate (PubChem CID 12803928) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is ethyl 2-methyl-2H-azirine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-2H-azirine-3-carboxylate
PubChem CID12803928
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Nameethyl 2-methyl-2H-azirine-3-carboxylate
SMILESCCOC(=O)C1=NC1C
InChIInChI=1S/C6H9NO2/c1-3-9-6(8)5-4(2)7-5/h4H,3H2,1-2H3
InChIKeyJGACGWFNMFRIED-UHFFFAOYSA-N
XLogP0.39
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-methyl-2H-azirine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2H-azirine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-2H-azirine-3-carboxylate (CID 12803928) is ethyl 2-methyl-2H-azirine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-2H-azirine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-2H-azirine-3-carboxylate is CCOC(=O)C1=NC1C.
What is the InChIKey of ethyl 2-methyl-2H-azirine-3-carboxylate?
The InChIKey is JGACGWFNMFRIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-3-9-6(8)5-4(2)7-5/h4H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-2H-azirine-3-carboxylate?
ethyl 2-methyl-2H-azirine-3-carboxylate has a molecular weight of 127.14 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2H-azirine-3-carboxylate is sourced from PubChem (CID 12803928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).