(2-methoxy-2-oxoethyl)azanium cyanide

C4H8N2O2 — CID 172726070

IUPAC(2-methoxy-2-oxoethyl)azanium cyanide
SMILESCOC(=O)C[NH3+].[C-]#N
InChIInChI=1S/C3H7NO2.CN/c1-6-3(5)2-4;1-2/h2,4H2,1H3;/q;-1/p+1
InChIKeyHDYVCSPGOIFCPT-UHFFFAOYSA-O
MW116.12 g/mol
LogP-1.50
Rot. Bonds1

About (2-methoxy-2-oxoethyl)azanium cyanide

(2-methoxy-2-oxoethyl)azanium cyanide (PubChem CID 172726070) has the molecular formula C4H8N2O2 and a molecular weight of 116.12 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl)azanium cyanide.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl)azanium cyanide
PubChem CID172726070
Molecular FormulaC4H8N2O2
Molecular Weight116.12 g/mol
Exact Mass116.06
IUPAC Name(2-methoxy-2-oxoethyl)azanium cyanide
SMILESCOC(=O)C[NH3+].[C-]#N
InChIInChI=1S/C3H7NO2.CN/c1-6-3(5)2-4;1-2/h2,4H2,1H3;/q;-1/p+1
InChIKeyHDYVCSPGOIFCPT-UHFFFAOYSA-O
XLogP-1.50
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl)azanium cyanide?
The IUPAC name of (2-methoxy-2-oxoethyl)azanium cyanide (CID 172726070) is (2-methoxy-2-oxoethyl)azanium cyanide.
What is the SMILES notation for (2-methoxy-2-oxoethyl)azanium cyanide?
The canonical SMILES for (2-methoxy-2-oxoethyl)azanium cyanide is COC(=O)C[NH3+].[C-]#N.
What is the InChIKey of (2-methoxy-2-oxoethyl)azanium cyanide?
The InChIKey is HDYVCSPGOIFCPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H7NO2.CN/c1-6-3(5)2-4;1-2/h2,4H2,1H3;/q;-1/p+1.
What are the key properties of (2-methoxy-2-oxoethyl)azanium cyanide?
(2-methoxy-2-oxoethyl)azanium cyanide has a molecular weight of 116.12 g/mol, XLogP of -1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl)azanium cyanide is sourced from PubChem (CID 172726070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).