cyano-(2-nitroacetyl)sulfamic acid

C3H3N3O6S — CID 151975703

IUPACcyano-(2-nitroacetyl)sulfamic acid
SMILESN#CN(C(=O)C[N+](=O)[O-])S(=O)(=O)O
InChIInChI=1S/C3H3N3O6S/c4-2-5(13(10,11)12)3(7)1-6(8)9/h1H2,(H,10,11,12)
InChIKeyUBPSBSWRTWFYDU-UHFFFAOYSA-N
MW209.14 g/mol
LogP-1.62
Rot. Bonds3

About cyano-(2-nitroacetyl)sulfamic acid

cyano-(2-nitroacetyl)sulfamic acid (PubChem CID 151975703) has the molecular formula C3H3N3O6S and a molecular weight of 209.14 g/mol. Its IUPAC name is cyano-(2-nitroacetyl)sulfamic acid.

Molecular Properties

Compound Namecyano-(2-nitroacetyl)sulfamic acid
PubChem CID151975703
Molecular FormulaC3H3N3O6S
Molecular Weight209.14 g/mol
Exact Mass208.97
IUPAC Namecyano-(2-nitroacetyl)sulfamic acid
SMILESN#CN(C(=O)C[N+](=O)[O-])S(=O)(=O)O
InChIInChI=1S/C3H3N3O6S/c4-2-5(13(10,11)12)3(7)1-6(8)9/h1H2,(H,10,11,12)
InChIKeyUBPSBSWRTWFYDU-UHFFFAOYSA-N
XLogP-1.62
TPSA141.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.14
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze cyano-(2-nitroacetyl)sulfamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyano-(2-nitroacetyl)sulfamic acid?
The IUPAC name of cyano-(2-nitroacetyl)sulfamic acid (CID 151975703) is cyano-(2-nitroacetyl)sulfamic acid.
What is the SMILES notation for cyano-(2-nitroacetyl)sulfamic acid?
The canonical SMILES for cyano-(2-nitroacetyl)sulfamic acid is N#CN(C(=O)C[N+](=O)[O-])S(=O)(=O)O.
What is the InChIKey of cyano-(2-nitroacetyl)sulfamic acid?
The InChIKey is UBPSBSWRTWFYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3O6S/c4-2-5(13(10,11)12)3(7)1-6(8)9/h1H2,(H,10,11,12).
What are the key properties of cyano-(2-nitroacetyl)sulfamic acid?
cyano-(2-nitroacetyl)sulfamic acid has a molecular weight of 209.14 g/mol, XLogP of -1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyano-(2-nitroacetyl)sulfamic acid is sourced from PubChem (CID 151975703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).