dimethyl 2H-azirine-2,3-dicarboxylate

C6H7NO4 — CID 12868691

IUPACdimethyl 2H-azirine-2,3-dicarboxylate
SMILESCOC(=O)C1=NC1C(=O)OC
InChIInChI=1S/C6H7NO4/c1-10-5(8)3-4(7-3)6(9)11-2/h3H,1-2H3
InChIKeyDUBXSWJSUSKMJU-UHFFFAOYSA-N
MW157.12 g/mol
LogP-0.84
Rot. Bonds2

About dimethyl 2H-azirine-2,3-dicarboxylate

dimethyl 2H-azirine-2,3-dicarboxylate (PubChem CID 12868691) has the molecular formula C6H7NO4 and a molecular weight of 157.12 g/mol. Its IUPAC name is dimethyl 2H-azirine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2H-azirine-2,3-dicarboxylate
PubChem CID12868691
Molecular FormulaC6H7NO4
Molecular Weight157.12 g/mol
Exact Mass157.04
IUPAC Namedimethyl 2H-azirine-2,3-dicarboxylate
SMILESCOC(=O)C1=NC1C(=O)OC
InChIInChI=1S/C6H7NO4/c1-10-5(8)3-4(7-3)6(9)11-2/h3H,1-2H3
InChIKeyDUBXSWJSUSKMJU-UHFFFAOYSA-N
XLogP-0.84
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2H-azirine-2,3-dicarboxylate?
The IUPAC name of dimethyl 2H-azirine-2,3-dicarboxylate (CID 12868691) is dimethyl 2H-azirine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 2H-azirine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 2H-azirine-2,3-dicarboxylate is COC(=O)C1=NC1C(=O)OC.
What is the InChIKey of dimethyl 2H-azirine-2,3-dicarboxylate?
The InChIKey is DUBXSWJSUSKMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4/c1-10-5(8)3-4(7-3)6(9)11-2/h3H,1-2H3.
What are the key properties of dimethyl 2H-azirine-2,3-dicarboxylate?
dimethyl 2H-azirine-2,3-dicarboxylate has a molecular weight of 157.12 g/mol, XLogP of -0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2H-azirine-2,3-dicarboxylate is sourced from PubChem (CID 12868691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).