methyl hydrogen sulfate;2-morpholin-4-ylpropanenitrile

C8H16N2O5S — CID 87840801

IUPACmethyl hydrogen sulfate;2-morpholin-4-ylpropanenitrile
SMILESCC(C#N)N1CCOCC1.COS(=O)(=O)O
InChIInChI=1S/C7H12N2O.CH4O4S/c1-7(6-8)9-2-4-10-5-3-9;1-5-6(2,3)4/h7H,2-5H2,1H3;1H3,(H,2,3,4)
InChIKeyRVFJERICVMUBBE-UHFFFAOYSA-N
MW252.29 g/mol
LogP-0.33
Rot. Bonds2

About methyl hydrogen sulfate;2-morpholin-4-ylpropanenitrile

methyl hydrogen sulfate;2-morpholin-4-ylpropanenitrile (PubChem CID 87840801) has the molecular formula C8H16N2O5S and a molecular weight of 252.29 g/mol. Its IUPAC name is methyl hydrogen sulfate;2-morpholin-4-ylpropanenitrile.

Molecular Properties

Compound Namemethyl hydrogen sulfate;2-morpholin-4-ylpropanenitrile
PubChem CID87840801
Molecular FormulaC8H16N2O5S
Molecular Weight252.29 g/mol
Exact Mass252.08
IUPAC Namemethyl hydrogen sulfate;2-morpholin-4-ylpropanenitrile
SMILESCC(C#N)N1CCOCC1.COS(=O)(=O)O
InChIInChI=1S/C7H12N2O.CH4O4S/c1-7(6-8)9-2-4-10-5-3-9;1-5-6(2,3)4/h7H,2-5H2,1H3;1H3,(H,2,3,4)
InChIKeyRVFJERICVMUBBE-UHFFFAOYSA-N
XLogP-0.33
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl hydrogen sulfate;2-morpholin-4-ylpropanenitrile?
The IUPAC name of methyl hydrogen sulfate;2-morpholin-4-ylpropanenitrile (CID 87840801) is methyl hydrogen sulfate;2-morpholin-4-ylpropanenitrile.
What is the SMILES notation for methyl hydrogen sulfate;2-morpholin-4-ylpropanenitrile?
The canonical SMILES for methyl hydrogen sulfate;2-morpholin-4-ylpropanenitrile is CC(C#N)N1CCOCC1.COS(=O)(=O)O.
What is the InChIKey of methyl hydrogen sulfate;2-morpholin-4-ylpropanenitrile?
The InChIKey is RVFJERICVMUBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O.CH4O4S/c1-7(6-8)9-2-4-10-5-3-9;1-5-6(2,3)4/h7H,2-5H2,1H3;1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;2-morpholin-4-ylpropanenitrile?
methyl hydrogen sulfate;2-morpholin-4-ylpropanenitrile has a molecular weight of 252.29 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;2-morpholin-4-ylpropanenitrile is sourced from PubChem (CID 87840801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).