aziridine-2-carboxylate

C3H4NO2- — CID 3424444

IUPACaziridine-2-carboxylate
SMILESO=C([O-])C1CN1
InChIInChI=1S/C3H5NO2/c5-3(6)2-1-4-2/h2,4H,1H2,(H,5,6)/p-1
InChIKeyWBGBOXYJYPVLQJ-UHFFFAOYSA-M
MW86.07 g/mol
LogP-2.29
Rot. Bonds1

About aziridine-2-carboxylate

aziridine-2-carboxylate (PubChem CID 3424444) has the molecular formula C3H4NO2- and a molecular weight of 86.07 g/mol. Its IUPAC name is aziridine-2-carboxylate.

Molecular Properties

Compound Nameaziridine-2-carboxylate
PubChem CID3424444
Molecular FormulaC3H4NO2-
Molecular Weight86.07 g/mol
Exact Mass86.02
IUPAC Nameaziridine-2-carboxylate
SMILESO=C([O-])C1CN1
InChIInChI=1S/C3H5NO2/c5-3(6)2-1-4-2/h2,4H,1H2,(H,5,6)/p-1
InChIKeyWBGBOXYJYPVLQJ-UHFFFAOYSA-M
XLogP-2.29
TPSA62.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.07
LogP ≤ 5-2.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aziridine-2-carboxylate?
The IUPAC name of aziridine-2-carboxylate (CID 3424444) is aziridine-2-carboxylate.
What is the SMILES notation for aziridine-2-carboxylate?
The canonical SMILES for aziridine-2-carboxylate is O=C([O-])C1CN1.
What is the InChIKey of aziridine-2-carboxylate?
The InChIKey is WBGBOXYJYPVLQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5NO2/c5-3(6)2-1-4-2/h2,4H,1H2,(H,5,6)/p-1.
What are the key properties of aziridine-2-carboxylate?
aziridine-2-carboxylate has a molecular weight of 86.07 g/mol, XLogP of -2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aziridine-2-carboxylate is sourced from PubChem (CID 3424444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).