[C-(cyanomethyl)-N-hydroxycarbonimidoyl] acetate

C5H6N2O3 — CID 173324974

IUPAC[C-(cyanomethyl)-N-hydroxycarbonimidoyl] acetate
SMILESCC(=O)OC(CC#N)=NO
InChIInChI=1S/C5H6N2O3/c1-4(8)10-5(7-9)2-3-6/h9H,2H2,1H3
InChIKeyZBNVWMBMNHXGBU-UHFFFAOYSA-N
MW142.11 g/mol
LogP0.25
Rot. Bonds1

About [C-(cyanomethyl)-N-hydroxycarbonimidoyl] acetate

[C-(cyanomethyl)-N-hydroxycarbonimidoyl] acetate (PubChem CID 173324974) has the molecular formula C5H6N2O3 and a molecular weight of 142.11 g/mol. Its IUPAC name is [C-(cyanomethyl)-N-hydroxycarbonimidoyl] acetate.

Molecular Properties

Compound Name[C-(cyanomethyl)-N-hydroxycarbonimidoyl] acetate
PubChem CID173324974
Molecular FormulaC5H6N2O3
Molecular Weight142.11 g/mol
Exact Mass142.04
IUPAC Name[C-(cyanomethyl)-N-hydroxycarbonimidoyl] acetate
SMILESCC(=O)OC(CC#N)=NO
InChIInChI=1S/C5H6N2O3/c1-4(8)10-5(7-9)2-3-6/h9H,2H2,1H3
InChIKeyZBNVWMBMNHXGBU-UHFFFAOYSA-N
XLogP0.25
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 [C-(cyanomethyl)-N-hydroxycarbonimidoyl] acetate?
The IUPAC name of [C-(cyanomethyl)-N-hydroxycarbonimidoyl] acetate (CID 173324974) is [C-(cyanomethyl)-N-hydroxycarbonimidoyl] acetate.
What is the SMILES notation for [C-(cyanomethyl)-N-hydroxycarbonimidoyl] acetate?
The canonical SMILES for [C-(cyanomethyl)-N-hydroxycarbonimidoyl] acetate is CC(=O)OC(CC#N)=NO.
What is the InChIKey of [C-(cyanomethyl)-N-hydroxycarbonimidoyl] acetate?
The InChIKey is ZBNVWMBMNHXGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3/c1-4(8)10-5(7-9)2-3-6/h9H,2H2,1H3.
What are the key properties of [C-(cyanomethyl)-N-hydroxycarbonimidoyl] acetate?
[C-(cyanomethyl)-N-hydroxycarbonimidoyl] acetate has a molecular weight of 142.11 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [C-(cyanomethyl)-N-hydroxycarbonimidoyl] acetate is sourced from PubChem (CID 173324974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).