3-dimethoxyphosphoryl-2-methylidenebutanenitrile

C7H12NO3P — CID 23048530

IUPAC3-dimethoxyphosphoryl-2-methylidenebutanenitrile
SMILESC=C(C#N)C(C)P(=O)(OC)OC
InChIInChI=1S/C7H12NO3P/c1-6(5-8)7(2)12(9,10-3)11-4/h7H,1H2,2-4H3
InChIKeyQXQVTRQBPQQTPY-UHFFFAOYSA-N
MW189.15 g/mol
LogP1.94
Rot. Bonds4

About 3-dimethoxyphosphoryl-2-methylidenebutanenitrile

3-dimethoxyphosphoryl-2-methylidenebutanenitrile (PubChem CID 23048530) has the molecular formula C7H12NO3P and a molecular weight of 189.15 g/mol. Its IUPAC name is 3-dimethoxyphosphoryl-2-methylidenebutanenitrile.

Molecular Properties

Compound Name3-dimethoxyphosphoryl-2-methylidenebutanenitrile
PubChem CID23048530
Molecular FormulaC7H12NO3P
Molecular Weight189.15 g/mol
Exact Mass189.06
IUPAC Name3-dimethoxyphosphoryl-2-methylidenebutanenitrile
SMILESC=C(C#N)C(C)P(=O)(OC)OC
InChIInChI=1S/C7H12NO3P/c1-6(5-8)7(2)12(9,10-3)11-4/h7H,1H2,2-4H3
InChIKeyQXQVTRQBPQQTPY-UHFFFAOYSA-N
XLogP1.94
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.15
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dimethoxyphosphoryl-2-methylidenebutanenitrile?
The IUPAC name of 3-dimethoxyphosphoryl-2-methylidenebutanenitrile (CID 23048530) is 3-dimethoxyphosphoryl-2-methylidenebutanenitrile.
What is the SMILES notation for 3-dimethoxyphosphoryl-2-methylidenebutanenitrile?
The canonical SMILES for 3-dimethoxyphosphoryl-2-methylidenebutanenitrile is C=C(C#N)C(C)P(=O)(OC)OC.
What is the InChIKey of 3-dimethoxyphosphoryl-2-methylidenebutanenitrile?
The InChIKey is QXQVTRQBPQQTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NO3P/c1-6(5-8)7(2)12(9,10-3)11-4/h7H,1H2,2-4H3.
What are the key properties of 3-dimethoxyphosphoryl-2-methylidenebutanenitrile?
3-dimethoxyphosphoryl-2-methylidenebutanenitrile has a molecular weight of 189.15 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethoxyphosphoryl-2-methylidenebutanenitrile is sourced from PubChem (CID 23048530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).