nitroso 2-cyanoacetate

C3H2N2O3 — CID 174813457

IUPACnitroso 2-cyanoacetate
SMILESN#CCC(=O)ON=O
InChIInChI=1S/C3H2N2O3/c4-2-1-3(6)8-5-7/h1H2
InChIKeyPRAXRYYKOBENBF-UHFFFAOYSA-N
MW114.06 g/mol
LogP0.12
Rot. Bonds2

About nitroso 2-cyanoacetate

nitroso 2-cyanoacetate (PubChem CID 174813457) has the molecular formula C3H2N2O3 and a molecular weight of 114.06 g/mol. Its IUPAC name is nitroso 2-cyanoacetate.

Molecular Properties

Compound Namenitroso 2-cyanoacetate
PubChem CID174813457
Molecular FormulaC3H2N2O3
Molecular Weight114.06 g/mol
Exact Mass114.01
IUPAC Namenitroso 2-cyanoacetate
SMILESN#CCC(=O)ON=O
InChIInChI=1S/C3H2N2O3/c4-2-1-3(6)8-5-7/h1H2
InChIKeyPRAXRYYKOBENBF-UHFFFAOYSA-N
XLogP0.12
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.06
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nitroso 2-cyanoacetate?
The IUPAC name of nitroso 2-cyanoacetate (CID 174813457) is nitroso 2-cyanoacetate.
What is the SMILES notation for nitroso 2-cyanoacetate?
The canonical SMILES for nitroso 2-cyanoacetate is N#CCC(=O)ON=O.
What is the InChIKey of nitroso 2-cyanoacetate?
The InChIKey is PRAXRYYKOBENBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N2O3/c4-2-1-3(6)8-5-7/h1H2.
What are the key properties of nitroso 2-cyanoacetate?
nitroso 2-cyanoacetate has a molecular weight of 114.06 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitroso 2-cyanoacetate is sourced from PubChem (CID 174813457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).