3,3-diethoxypropanenitrile;sulfuric acid

C7H15NO6S — CID 174960447

IUPAC3,3-diethoxypropanenitrile;sulfuric acid
SMILESCCOC(CC#N)OCC.O=S(=O)(O)O
InChIInChI=1S/C7H13NO2.H2O4S/c1-3-9-7(5-6-8)10-4-2;1-5(2,3)4/h7H,3-5H2,1-2H3;(H2,1,2,3,4)
InChIKeyJVRNKRSHKFPPCZ-UHFFFAOYSA-N
MW241.26 g/mol
LogP0.65
Rot. Bonds5

About 3,3-diethoxypropanenitrile;sulfuric acid

3,3-diethoxypropanenitrile;sulfuric acid (PubChem CID 174960447) has the molecular formula C7H15NO6S and a molecular weight of 241.26 g/mol. Its IUPAC name is 3,3-diethoxypropanenitrile;sulfuric acid.

Molecular Properties

Compound Name3,3-diethoxypropanenitrile;sulfuric acid
PubChem CID174960447
Molecular FormulaC7H15NO6S
Molecular Weight241.26 g/mol
Exact Mass241.06
IUPAC Name3,3-diethoxypropanenitrile;sulfuric acid
SMILESCCOC(CC#N)OCC.O=S(=O)(O)O
InChIInChI=1S/C7H13NO2.H2O4S/c1-3-9-7(5-6-8)10-4-2;1-5(2,3)4/h7H,3-5H2,1-2H3;(H2,1,2,3,4)
InChIKeyJVRNKRSHKFPPCZ-UHFFFAOYSA-N
XLogP0.65
TPSA116.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxypropanenitrile;sulfuric acid?
The IUPAC name of 3,3-diethoxypropanenitrile;sulfuric acid (CID 174960447) is 3,3-diethoxypropanenitrile;sulfuric acid.
What is the SMILES notation for 3,3-diethoxypropanenitrile;sulfuric acid?
The canonical SMILES for 3,3-diethoxypropanenitrile;sulfuric acid is CCOC(CC#N)OCC.O=S(=O)(O)O.
What is the InChIKey of 3,3-diethoxypropanenitrile;sulfuric acid?
The InChIKey is JVRNKRSHKFPPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.H2O4S/c1-3-9-7(5-6-8)10-4-2;1-5(2,3)4/h7H,3-5H2,1-2H3;(H2,1,2,3,4).
What are the key properties of 3,3-diethoxypropanenitrile;sulfuric acid?
3,3-diethoxypropanenitrile;sulfuric acid has a molecular weight of 241.26 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxypropanenitrile;sulfuric acid is sourced from PubChem (CID 174960447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).