bis(2-aminoacetonitrile);sulfuric acid

C4H10N4O4S — CID 44630054

IUPACbis(2-aminoacetonitrile);sulfuric acid
SMILESN#CCN.N#CCN.O=S(=O)(O)O
InChIInChI=1S/2C2H4N2.H2O4S/c2*3-1-2-4;1-5(2,3)4/h2*1,3H2;(H2,1,2,3,4)
InChIKeyNQHWLBZZBSYIPI-UHFFFAOYSA-N
MW210.21 g/mol
LogP-1.72
Rot. Bonds

About bis(2-aminoacetonitrile);sulfuric acid

bis(2-aminoacetonitrile);sulfuric acid (PubChem CID 44630054) has the molecular formula C4H10N4O4S and a molecular weight of 210.21 g/mol. Its IUPAC name is bis(2-aminoacetonitrile);sulfuric acid.

Molecular Properties

Compound Namebis(2-aminoacetonitrile);sulfuric acid
PubChem CID44630054
Molecular FormulaC4H10N4O4S
Molecular Weight210.21 g/mol
Exact Mass210.04
IUPAC Namebis(2-aminoacetonitrile);sulfuric acid
SMILESN#CCN.N#CCN.O=S(=O)(O)O
InChIInChI=1S/2C2H4N2.H2O4S/c2*3-1-2-4;1-5(2,3)4/h2*1,3H2;(H2,1,2,3,4)
InChIKeyNQHWLBZZBSYIPI-UHFFFAOYSA-N
XLogP-1.72
TPSA174.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 5-1.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Aminoacetonitrile sulfate (1:1)
CID 196971
Aminoacetonitrile sulfate
CID 23618414
Cyanomethylazanium;hydrogen sulfate
CID 11788410
2-Aminoacetonitrile;hydrogen sulfate;hydron
CID 172996863
Bis((cyanomethyl)ammonium) sulphate
CID 21628
CID 12239837
CID 12239837
Acetonitrile;hydrogen sulfate;methylazanium
CID 21259654
2-Aminoacetonitrile;sulfo hydrogen sulfate
CID 158745230
Acetonitrile;methanamine;sulfuric acid
CID 173067731
Bis(2-aminoacetonitrile);sulfurous acid
CID 174535100
Azane;2-(cyanomethylamino)acetonitrile;sulfuric acid
CID 174770143
2-Aminoacetonitrile;hydrogen sulfate
CID 20978019

Frequently Asked Questions

What is the IUPAC name of bis(2-aminoacetonitrile);sulfuric acid?
The IUPAC name of bis(2-aminoacetonitrile);sulfuric acid (CID 44630054) is bis(2-aminoacetonitrile);sulfuric acid.
What is the SMILES notation for bis(2-aminoacetonitrile);sulfuric acid?
The canonical SMILES for bis(2-aminoacetonitrile);sulfuric acid is N#CCN.N#CCN.O=S(=O)(O)O.
What is the InChIKey of bis(2-aminoacetonitrile);sulfuric acid?
The InChIKey is NQHWLBZZBSYIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H4N2.H2O4S/c2*3-1-2-4;1-5(2,3)4/h2*1,3H2;(H2,1,2,3,4).
What are the key properties of bis(2-aminoacetonitrile);sulfuric acid?
bis(2-aminoacetonitrile);sulfuric acid has a molecular weight of 210.21 g/mol, XLogP of -1.72, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoacetonitrile);sulfuric acid is sourced from PubChem (CID 44630054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).