nitrocarbonylsulfonylformonitrile

C2N2O5S — CID 154342550

IUPACnitrocarbonylsulfonylformonitrile
SMILESN#CS(=O)(=O)C(=O)[N+](=O)[O-]
InChIInChI=1S/C2N2O5S/c3-1-10(8,9)2(5)4(6)7
InChIKeyCYPZVOXQKYBTMS-UHFFFAOYSA-N
MW164.10 g/mol
LogP-0.72
Rot. Bonds

About nitrocarbonylsulfonylformonitrile

nitrocarbonylsulfonylformonitrile (PubChem CID 154342550) has the molecular formula C2N2O5S and a molecular weight of 164.10 g/mol. Its IUPAC name is nitrocarbonylsulfonylformonitrile.

Molecular Properties

Compound Namenitrocarbonylsulfonylformonitrile
PubChem CID154342550
Molecular FormulaC2N2O5S
Molecular Weight164.10 g/mol
Exact Mass163.95
IUPAC Namenitrocarbonylsulfonylformonitrile
SMILESN#CS(=O)(=O)C(=O)[N+](=O)[O-]
InChIInChI=1S/C2N2O5S/c3-1-10(8,9)2(5)4(6)7
InChIKeyCYPZVOXQKYBTMS-UHFFFAOYSA-N
XLogP-0.72
TPSA118.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.10
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfonyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

tris(nitric acid);scandium;tetrahydrate
CID 131874908
cadmium;bis(nitric acid);tetrahydrate
CID 22836330
erbium;dinitrate;pentahydrate
CID 172818140
cadmium;bis(nitric acid)
CID 72833329
nitric acid;dodecahydrate
CID 172786901
tris(nitric acid);hexahydrate
CID 161328835
azane;cyanamide;nitric acid
CID 175278857
cyano-(2-nitroacetyl)sulfamic acid
CID 151975703
potassium;sulfuric acid;nitrate
CID 23434685
sodium;sulfuric acid;nitrate
CID 131742416
zinc;oxalonitrile;sulfate
CID 174840626
silver;ethane-1,2-diol;nitrate
CID 87126324

Frequently Asked Questions

What is the IUPAC name of nitrocarbonylsulfonylformonitrile?
The IUPAC name of nitrocarbonylsulfonylformonitrile (CID 154342550) is nitrocarbonylsulfonylformonitrile.
What is the SMILES notation for nitrocarbonylsulfonylformonitrile?
The canonical SMILES for nitrocarbonylsulfonylformonitrile is N#CS(=O)(=O)C(=O)[N+](=O)[O-].
What is the InChIKey of nitrocarbonylsulfonylformonitrile?
The InChIKey is CYPZVOXQKYBTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C2N2O5S/c3-1-10(8,9)2(5)4(6)7.
What are the key properties of nitrocarbonylsulfonylformonitrile?
nitrocarbonylsulfonylformonitrile has a molecular weight of 164.10 g/mol, XLogP of -0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nitrocarbonylsulfonylformonitrile is sourced from PubChem (CID 154342550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).