2-aminoacetonitrile;hydrogen sulfate;hydron

C2H6N2O4S — CID 172996863

IUPAC2-aminoacetonitrile;hydrogen sulfate;hydron
SMILESN#CCN.O=S(=O)([O-])O.[H+]
InChIInChI=1S/C2H4N2.H2O4S/c3-1-2-4;1-5(2,3)4/h1,3H2;(H2,1,2,3,4)
InChIKeyGTGIXCPOLMWQTC-UHFFFAOYSA-N
MW154.15 g/mol
LogP-1.41
Rot. Bonds

About 2-aminoacetonitrile;hydrogen sulfate;hydron

2-aminoacetonitrile;hydrogen sulfate;hydron (PubChem CID 172996863) has the molecular formula C2H6N2O4S and a molecular weight of 154.15 g/mol. Its IUPAC name is 2-aminoacetonitrile;hydrogen sulfate;hydron.

Molecular Properties

Compound Name2-aminoacetonitrile;hydrogen sulfate;hydron
PubChem CID172996863
Molecular FormulaC2H6N2O4S
Molecular Weight154.15 g/mol
Exact Mass154.00
IUPAC Name2-aminoacetonitrile;hydrogen sulfate;hydron
SMILESN#CCN.O=S(=O)([O-])O.[H+]
InChIInChI=1S/C2H4N2.H2O4S/c3-1-2-4;1-5(2,3)4/h1,3H2;(H2,1,2,3,4)
InChIKeyGTGIXCPOLMWQTC-UHFFFAOYSA-N
XLogP-1.41
TPSA127.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.15
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoacetonitrile;hydrogen sulfate;hydron?
The IUPAC name of 2-aminoacetonitrile;hydrogen sulfate;hydron (CID 172996863) is 2-aminoacetonitrile;hydrogen sulfate;hydron.
What is the SMILES notation for 2-aminoacetonitrile;hydrogen sulfate;hydron?
The canonical SMILES for 2-aminoacetonitrile;hydrogen sulfate;hydron is N#CCN.O=S(=O)([O-])O.[H+].
What is the InChIKey of 2-aminoacetonitrile;hydrogen sulfate;hydron?
The InChIKey is GTGIXCPOLMWQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4N2.H2O4S/c3-1-2-4;1-5(2,3)4/h1,3H2;(H2,1,2,3,4).
What are the key properties of 2-aminoacetonitrile;hydrogen sulfate;hydron?
2-aminoacetonitrile;hydrogen sulfate;hydron has a molecular weight of 154.15 g/mol, XLogP of -1.41, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetonitrile;hydrogen sulfate;hydron is sourced from PubChem (CID 172996863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).