2-aminoacetonitrile;sulfo hydrogen sulfate

C2H6N2O7S2 — CID 158745230

IUPAC2-aminoacetonitrile;sulfo hydrogen sulfate
SMILESN#CCN.O=S(=O)(O)OS(=O)(=O)O
InChIInChI=1S/C2H4N2.H2O7S2/c3-1-2-4;1-8(2,3)7-9(4,5)6/h1,3H2;(H,1,2,3)(H,4,5,6)
InChIKeyIMUMKWJPOXBICQ-UHFFFAOYSA-N
MW234.21 g/mol
LogP-1.92
Rot. Bonds2

About 2-aminoacetonitrile;sulfo hydrogen sulfate

2-aminoacetonitrile;sulfo hydrogen sulfate (PubChem CID 158745230) has the molecular formula C2H6N2O7S2 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-aminoacetonitrile;sulfo hydrogen sulfate.

Molecular Properties

Compound Name2-aminoacetonitrile;sulfo hydrogen sulfate
PubChem CID158745230
Molecular FormulaC2H6N2O7S2
Molecular Weight234.21 g/mol
Exact Mass233.96
IUPAC Name2-aminoacetonitrile;sulfo hydrogen sulfate
SMILESN#CCN.O=S(=O)(O)OS(=O)(=O)O
InChIInChI=1S/C2H4N2.H2O7S2/c3-1-2-4;1-8(2,3)7-9(4,5)6/h1,3H2;(H,1,2,3)(H,4,5,6)
InChIKeyIMUMKWJPOXBICQ-UHFFFAOYSA-N
XLogP-1.92
TPSA167.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 5-1.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoacetonitrile;sulfo hydrogen sulfate?
The IUPAC name of 2-aminoacetonitrile;sulfo hydrogen sulfate (CID 158745230) is 2-aminoacetonitrile;sulfo hydrogen sulfate.
What is the SMILES notation for 2-aminoacetonitrile;sulfo hydrogen sulfate?
The canonical SMILES for 2-aminoacetonitrile;sulfo hydrogen sulfate is N#CCN.O=S(=O)(O)OS(=O)(=O)O.
What is the InChIKey of 2-aminoacetonitrile;sulfo hydrogen sulfate?
The InChIKey is IMUMKWJPOXBICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4N2.H2O7S2/c3-1-2-4;1-8(2,3)7-9(4,5)6/h1,3H2;(H,1,2,3)(H,4,5,6).
What are the key properties of 2-aminoacetonitrile;sulfo hydrogen sulfate?
2-aminoacetonitrile;sulfo hydrogen sulfate has a molecular weight of 234.21 g/mol, XLogP of -1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetonitrile;sulfo hydrogen sulfate is sourced from PubChem (CID 158745230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).