cyano N-nitroperoxycarbonylcarbamate

C3HN3O7 — CID 150632821

IUPACcyano N-nitroperoxycarbonylcarbamate
SMILESN#COC(=O)NC(=O)OO[N+](=O)[O-]
InChIInChI=1S/C3HN3O7/c4-1-11-2(7)5-3(8)12-13-6(9)10/h(H,5,7,8)
InChIKeyIYGFQZSPFOGMMC-UHFFFAOYSA-N
MW191.05 g/mol
LogP-0.55
Rot. Bonds2

About cyano N-nitroperoxycarbonylcarbamate

cyano N-nitroperoxycarbonylcarbamate (PubChem CID 150632821) has the molecular formula C3HN3O7 and a molecular weight of 191.05 g/mol. Its IUPAC name is cyano N-nitroperoxycarbonylcarbamate.

Molecular Properties

Compound Namecyano N-nitroperoxycarbonylcarbamate
PubChem CID150632821
Molecular FormulaC3HN3O7
Molecular Weight191.05 g/mol
Exact Mass190.98
IUPAC Namecyano N-nitroperoxycarbonylcarbamate
SMILESN#COC(=O)NC(=O)OO[N+](=O)[O-]
InChIInChI=1S/C3HN3O7/c4-1-11-2(7)5-3(8)12-13-6(9)10/h(H,5,7,8)
InChIKeyIYGFQZSPFOGMMC-UHFFFAOYSA-N
XLogP-0.55
TPSA140.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.05
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyano N-nitroperoxycarbonylcarbamate?
The IUPAC name of cyano N-nitroperoxycarbonylcarbamate (CID 150632821) is cyano N-nitroperoxycarbonylcarbamate.
What is the SMILES notation for cyano N-nitroperoxycarbonylcarbamate?
The canonical SMILES for cyano N-nitroperoxycarbonylcarbamate is N#COC(=O)NC(=O)OO[N+](=O)[O-].
What is the InChIKey of cyano N-nitroperoxycarbonylcarbamate?
The InChIKey is IYGFQZSPFOGMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HN3O7/c4-1-11-2(7)5-3(8)12-13-6(9)10/h(H,5,7,8).
What are the key properties of cyano N-nitroperoxycarbonylcarbamate?
cyano N-nitroperoxycarbonylcarbamate has a molecular weight of 191.05 g/mol, XLogP of -0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyano N-nitroperoxycarbonylcarbamate is sourced from PubChem (CID 150632821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).