1-cyanoazetidine-3-carboxylic acid

C5H6N2O2 — CID 175356831

IUPAC1-cyanoazetidine-3-carboxylic acid
SMILESN#CN1CC(C(=O)O)C1
InChIInChI=1S/C5H6N2O2/c6-3-7-1-4(2-7)5(8)9/h4H,1-2H2,(H,8,9)
InChIKeyUZPHDJJJRXOLHY-UHFFFAOYSA-N
MW126.11 g/mol
LogP-0.52
Rot. Bonds1

About 1-cyanoazetidine-3-carboxylic acid

1-cyanoazetidine-3-carboxylic acid (PubChem CID 175356831) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is 1-cyanoazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyanoazetidine-3-carboxylic acid
PubChem CID175356831
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name1-cyanoazetidine-3-carboxylic acid
SMILESN#CN1CC(C(=O)O)C1
InChIInChI=1S/C5H6N2O2/c6-3-7-1-4(2-7)5(8)9/h4H,1-2H2,(H,8,9)
InChIKeyUZPHDJJJRXOLHY-UHFFFAOYSA-N
XLogP-0.52
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

cyclohexanecarboxylic acid;octahydrate
CID 175413747
(1-cyanopyrrolidin-3-yl)carbamic acid
CID 91325257
N-[(1-cyanoazetidin-3-yl)methyl]cyclohexanecarboxamide
CID 10198366
1-(4-hydroxy-4-methylpiperidine-1-carbonyl)azetidine-3-carboxylic acid
CID 81114915
4-cyanocyclohexane-1-carboxylic acid;hydrochloride
CID 70378009
pyrrolidine-1,3-dicarboxylic acid
CID 22258620
1-(6-cyanopyrimidin-4-yl)azetidine-3-carboxylic acid
CID 127019238
1-(4-cyanopyridazin-3-yl)azetidine-3-carboxylic acid
CID 80508256
1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691307
1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid
CID 112694685
cyclotetracosanecarboxylic acid
CID 176986816
cyclooctadecane-1,7,13-tricarboxylic acid
CID 10715056

Frequently Asked Questions

What is the IUPAC name of 1-cyanoazetidine-3-carboxylic acid?
The IUPAC name of 1-cyanoazetidine-3-carboxylic acid (CID 175356831) is 1-cyanoazetidine-3-carboxylic acid.
What is the SMILES notation for 1-cyanoazetidine-3-carboxylic acid?
The canonical SMILES for 1-cyanoazetidine-3-carboxylic acid is N#CN1CC(C(=O)O)C1.
What is the InChIKey of 1-cyanoazetidine-3-carboxylic acid?
The InChIKey is UZPHDJJJRXOLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c6-3-7-1-4(2-7)5(8)9/h4H,1-2H2,(H,8,9).
What are the key properties of 1-cyanoazetidine-3-carboxylic acid?
1-cyanoazetidine-3-carboxylic acid has a molecular weight of 126.11 g/mol, XLogP of -0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoazetidine-3-carboxylic acid is sourced from PubChem (CID 175356831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).