3-aminopentanenitrile;sulfuric acid

C5H12N2O4S — CID 23064912

IUPAC3-aminopentanenitrile;sulfuric acid
SMILESCCC(N)CC#N.O=S(=O)(O)O
InChIInChI=1S/C5H10N2.H2O4S/c1-2-5(7)3-4-6;1-5(2,3)4/h5H,2-3,7H2,1H3;(H2,1,2,3,4)
InChIKeyWDCNVZJCJMWVGK-UHFFFAOYSA-N
MW196.23 g/mol
LogP-0.02
Rot. Bonds2

About 3-aminopentanenitrile;sulfuric acid

3-aminopentanenitrile;sulfuric acid (PubChem CID 23064912) has the molecular formula C5H12N2O4S and a molecular weight of 196.23 g/mol. Its IUPAC name is 3-aminopentanenitrile;sulfuric acid.

Molecular Properties

Compound Name3-aminopentanenitrile;sulfuric acid
PubChem CID23064912
Molecular FormulaC5H12N2O4S
Molecular Weight196.23 g/mol
Exact Mass196.05
IUPAC Name3-aminopentanenitrile;sulfuric acid
SMILESCCC(N)CC#N.O=S(=O)(O)O
InChIInChI=1S/C5H10N2.H2O4S/c1-2-5(7)3-4-6;1-5(2,3)4/h5H,2-3,7H2,1H3;(H2,1,2,3,4)
InChIKeyWDCNVZJCJMWVGK-UHFFFAOYSA-N
XLogP-0.02
TPSA124.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminopentanenitrile;sulfuric acid?
The IUPAC name of 3-aminopentanenitrile;sulfuric acid (CID 23064912) is 3-aminopentanenitrile;sulfuric acid.
What is the SMILES notation for 3-aminopentanenitrile;sulfuric acid?
The canonical SMILES for 3-aminopentanenitrile;sulfuric acid is CCC(N)CC#N.O=S(=O)(O)O.
What is the InChIKey of 3-aminopentanenitrile;sulfuric acid?
The InChIKey is WDCNVZJCJMWVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2.H2O4S/c1-2-5(7)3-4-6;1-5(2,3)4/h5H,2-3,7H2,1H3;(H2,1,2,3,4).
What are the key properties of 3-aminopentanenitrile;sulfuric acid?
3-aminopentanenitrile;sulfuric acid has a molecular weight of 196.23 g/mol, XLogP of -0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopentanenitrile;sulfuric acid is sourced from PubChem (CID 23064912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).