2-[(E)-(6-cyano-1-methylpiperidin-3-ylidene)amino]oxyacetic acid

C9H13N3O3 — CID 156834744

IUPAC2-[(E)-(6-cyano-1-methylpiperidin-3-ylidene)amino]oxyacetic acid
SMILESCN1C/C(=N/OCC(=O)O)CCC1C#N
InChIInChI=1S/C9H13N3O3/c1-12-5-7(2-3-8(12)4-10)11-15-6-9(13)14/h8H,2-3,5-6H2,1H3,(H,13,14)/b11-7+
InChIKeyOYUBCMMFYFXVOE-YRNVUSSQSA-N
MW211.22 g/mol
LogP0.06
Rot. Bonds3

About 2-[(E)-(6-cyano-1-methylpiperidin-3-ylidene)amino]oxyacetic acid

2-[(E)-(6-cyano-1-methylpiperidin-3-ylidene)amino]oxyacetic acid (PubChem CID 156834744) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-[(E)-(6-cyano-1-methylpiperidin-3-ylidene)amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-(6-cyano-1-methylpiperidin-3-ylidene)amino]oxyacetic acid
PubChem CID156834744
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name2-[(E)-(6-cyano-1-methylpiperidin-3-ylidene)amino]oxyacetic acid
SMILESCN1C/C(=N/OCC(=O)O)CCC1C#N
InChIInChI=1S/C9H13N3O3/c1-12-5-7(2-3-8(12)4-10)11-15-6-9(13)14/h8H,2-3,5-6H2,1H3,(H,13,14)/b11-7+
InChIKeyOYUBCMMFYFXVOE-YRNVUSSQSA-N
XLogP0.06
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(6-cyano-1-methylpiperidin-3-ylidene)amino]oxyacetic acid?
The IUPAC name of 2-[(E)-(6-cyano-1-methylpiperidin-3-ylidene)amino]oxyacetic acid (CID 156834744) is 2-[(E)-(6-cyano-1-methylpiperidin-3-ylidene)amino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-(6-cyano-1-methylpiperidin-3-ylidene)amino]oxyacetic acid?
The canonical SMILES for 2-[(E)-(6-cyano-1-methylpiperidin-3-ylidene)amino]oxyacetic acid is CN1C/C(=N/OCC(=O)O)CCC1C#N.
What is the InChIKey of 2-[(E)-(6-cyano-1-methylpiperidin-3-ylidene)amino]oxyacetic acid?
The InChIKey is OYUBCMMFYFXVOE-YRNVUSSQSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-12-5-7(2-3-8(12)4-10)11-15-6-9(13)14/h8H,2-3,5-6H2,1H3,(H,13,14)/b11-7+.
What are the key properties of 2-[(E)-(6-cyano-1-methylpiperidin-3-ylidene)amino]oxyacetic acid?
2-[(E)-(6-cyano-1-methylpiperidin-3-ylidene)amino]oxyacetic acid has a molecular weight of 211.22 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(6-cyano-1-methylpiperidin-3-ylidene)amino]oxyacetic acid is sourced from PubChem (CID 156834744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).