2-(cyanomethylamino)acetonitrile;sulfuric acid

C4H7N3O4S — CID 174703541

IUPAC2-(cyanomethylamino)acetonitrile;sulfuric acid
SMILESN#CCNCC#N.O=S(=O)(O)O
InChIInChI=1S/C4H5N3.H2O4S/c5-1-3-7-4-2-6;1-5(2,3)4/h7H,3-4H2;(H2,1,2,3,4)
InChIKeyRIWZOYKSJDRHGQ-UHFFFAOYSA-N
MW193.18 g/mol
LogP-1.03
Rot. Bonds2

About 2-(cyanomethylamino)acetonitrile;sulfuric acid

2-(cyanomethylamino)acetonitrile;sulfuric acid (PubChem CID 174703541) has the molecular formula C4H7N3O4S and a molecular weight of 193.18 g/mol. Its IUPAC name is 2-(cyanomethylamino)acetonitrile;sulfuric acid.

Molecular Properties

Compound Name2-(cyanomethylamino)acetonitrile;sulfuric acid
PubChem CID174703541
Molecular FormulaC4H7N3O4S
Molecular Weight193.18 g/mol
Exact Mass193.02
IUPAC Name2-(cyanomethylamino)acetonitrile;sulfuric acid
SMILESN#CCNCC#N.O=S(=O)(O)O
InChIInChI=1S/C4H5N3.H2O4S/c5-1-3-7-4-2-6;1-5(2,3)4/h7H,3-4H2;(H2,1,2,3,4)
InChIKeyRIWZOYKSJDRHGQ-UHFFFAOYSA-N
XLogP-1.03
TPSA134.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(cyanomethylamino)acetonitrile;sulfuric acid?
The IUPAC name of 2-(cyanomethylamino)acetonitrile;sulfuric acid (CID 174703541) is 2-(cyanomethylamino)acetonitrile;sulfuric acid.
What is the SMILES notation for 2-(cyanomethylamino)acetonitrile;sulfuric acid?
The canonical SMILES for 2-(cyanomethylamino)acetonitrile;sulfuric acid is N#CCNCC#N.O=S(=O)(O)O.
What is the InChIKey of 2-(cyanomethylamino)acetonitrile;sulfuric acid?
The InChIKey is RIWZOYKSJDRHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3.H2O4S/c5-1-3-7-4-2-6;1-5(2,3)4/h7H,3-4H2;(H2,1,2,3,4).
What are the key properties of 2-(cyanomethylamino)acetonitrile;sulfuric acid?
2-(cyanomethylamino)acetonitrile;sulfuric acid has a molecular weight of 193.18 g/mol, XLogP of -1.03, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylamino)acetonitrile;sulfuric acid is sourced from PubChem (CID 174703541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).