aziridine-1,2-dicarboxylic acid

C4H5NO4 — CID 18451908

IUPACaziridine-1,2-dicarboxylic acid
SMILESO=C(O)C1CN1C(=O)O
InChIInChI=1S/C4H5NO4/c6-3(7)2-1-5(2)4(8)9/h2H,1H2,(H,6,7)(H,8,9)
InChIKeyAXNCITLGAIYHQM-UHFFFAOYSA-N
MW131.09 g/mol
LogP-0.57
Rot. Bonds1

About aziridine-1,2-dicarboxylic acid

aziridine-1,2-dicarboxylic acid (PubChem CID 18451908) has the molecular formula C4H5NO4 and a molecular weight of 131.09 g/mol. Its IUPAC name is aziridine-1,2-dicarboxylic acid.

Molecular Properties

Compound Nameaziridine-1,2-dicarboxylic acid
PubChem CID18451908
Molecular FormulaC4H5NO4
Molecular Weight131.09 g/mol
Exact Mass131.02
IUPAC Nameaziridine-1,2-dicarboxylic acid
SMILESO=C(O)C1CN1C(=O)O
InChIInChI=1S/C4H5NO4/c6-3(7)2-1-5(2)4(8)9/h2H,1H2,(H,6,7)(H,8,9)
InChIKeyAXNCITLGAIYHQM-UHFFFAOYSA-N
XLogP-0.57
TPSA77.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.09
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-1,2-dicarboxylic acid?
The IUPAC name of aziridine-1,2-dicarboxylic acid (CID 18451908) is aziridine-1,2-dicarboxylic acid.
What is the SMILES notation for aziridine-1,2-dicarboxylic acid?
The canonical SMILES for aziridine-1,2-dicarboxylic acid is O=C(O)C1CN1C(=O)O.
What is the InChIKey of aziridine-1,2-dicarboxylic acid?
The InChIKey is AXNCITLGAIYHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO4/c6-3(7)2-1-5(2)4(8)9/h2H,1H2,(H,6,7)(H,8,9).
What are the key properties of aziridine-1,2-dicarboxylic acid?
aziridine-1,2-dicarboxylic acid has a molecular weight of 131.09 g/mol, XLogP of -0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for aziridine-1,2-dicarboxylic acid is sourced from PubChem (CID 18451908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).