aziridine-1,2,2-tricarboxylic acid

C5H5NO6 — CID 150921913

IUPACaziridine-1,2,2-tricarboxylic acid
SMILESO=C(O)N1CC1(C(=O)O)C(=O)O
InChIInChI=1S/C5H5NO6/c7-2(8)5(3(9)10)1-6(5)4(11)12/h1H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyLEEXKKICYNGOAC-UHFFFAOYSA-N
MW175.10 g/mol
LogP-1.11
Rot. Bonds2

About aziridine-1,2,2-tricarboxylic acid

aziridine-1,2,2-tricarboxylic acid (PubChem CID 150921913) has the molecular formula C5H5NO6 and a molecular weight of 175.10 g/mol. Its IUPAC name is aziridine-1,2,2-tricarboxylic acid.

Molecular Properties

Compound Nameaziridine-1,2,2-tricarboxylic acid
PubChem CID150921913
Molecular FormulaC5H5NO6
Molecular Weight175.10 g/mol
Exact Mass175.01
IUPAC Nameaziridine-1,2,2-tricarboxylic acid
SMILESO=C(O)N1CC1(C(=O)O)C(=O)O
InChIInChI=1S/C5H5NO6/c7-2(8)5(3(9)10)1-6(5)4(11)12/h1H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyLEEXKKICYNGOAC-UHFFFAOYSA-N
XLogP-1.11
TPSA114.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.10
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methylaziridine-1,2-dicarboxylic acid
CID 91246194
2-methylpiperazine-1,2,4-tricarboxylic acid
CID 90766935
1,2,3,3-tetrafluoroazetidine-2-carboxylic acid
CID 153409242
2-fluoropyrrolidine-1,2-dicarboxylic acid
CID 69306748
(2S)-2-formylpyrrolidine-1,2-dicarboxylic acid
CID 166692014
(2R)-2-ethylpyrrolidine-1,2-dicarboxylic acid
CID 91369752
(2R,4S)-4-aminopyrrolidine-1,2,4-tricarboxylic acid
CID 11644213
(2R,4R)-2-ethyl-4-methoxypyrrolidine-1,2-dicarboxylic acid
CID 90904982
1-azabicyclo[2.2.1]heptane-4-carboxylic acid
CID 21202810
(2S)-2-methyl-5-oxopiperidine-1,2-dicarboxylic acid
CID 91509237
3,3-difluoro-1,8-diazaspiro[3.5]nonane-1,8-dicarboxylic acid
CID 123427706
3-methylpyrrolidine-1,3-dicarboxylic acid
CID 23111893

Frequently Asked Questions

What is the IUPAC name of aziridine-1,2,2-tricarboxylic acid?
The IUPAC name of aziridine-1,2,2-tricarboxylic acid (CID 150921913) is aziridine-1,2,2-tricarboxylic acid.
What is the SMILES notation for aziridine-1,2,2-tricarboxylic acid?
The canonical SMILES for aziridine-1,2,2-tricarboxylic acid is O=C(O)N1CC1(C(=O)O)C(=O)O.
What is the InChIKey of aziridine-1,2,2-tricarboxylic acid?
The InChIKey is LEEXKKICYNGOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO6/c7-2(8)5(3(9)10)1-6(5)4(11)12/h1H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of aziridine-1,2,2-tricarboxylic acid?
aziridine-1,2,2-tricarboxylic acid has a molecular weight of 175.10 g/mol, XLogP of -1.11, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aziridine-1,2,2-tricarboxylic acid is sourced from PubChem (CID 150921913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).