3-[dipropoxymethyl(ethoxy)phosphoryl]propanenitrile

C12H24NO4P — CID 19090879

IUPAC3-[dipropoxymethyl(ethoxy)phosphoryl]propanenitrile
SMILESCCCOC(OCCC)P(=O)(CCC#N)OCC
InChIInChI=1S/C12H24NO4P/c1-4-9-15-12(16-10-5-2)18(14,17-6-3)11-7-8-13/h12H,4-7,9-11H2,1-3H3
InChIKeyUVTWSKILGZAVHM-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.35
Rot. Bonds11

About 3-[dipropoxymethyl(ethoxy)phosphoryl]propanenitrile

3-[dipropoxymethyl(ethoxy)phosphoryl]propanenitrile (PubChem CID 19090879) has the molecular formula C12H24NO4P and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-[dipropoxymethyl(ethoxy)phosphoryl]propanenitrile.

Molecular Properties

Compound Name3-[dipropoxymethyl(ethoxy)phosphoryl]propanenitrile
PubChem CID19090879
Molecular FormulaC12H24NO4P
Molecular Weight277.30 g/mol
Exact Mass277.14
IUPAC Name3-[dipropoxymethyl(ethoxy)phosphoryl]propanenitrile
SMILESCCCOC(OCCC)P(=O)(CCC#N)OCC
InChIInChI=1S/C12H24NO4P/c1-4-9-15-12(16-10-5-2)18(14,17-6-3)11-7-8-13/h12H,4-7,9-11H2,1-3H3
InChIKeyUVTWSKILGZAVHM-UHFFFAOYSA-N
XLogP3.35
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[dipropoxymethyl(ethoxy)phosphoryl]propanenitrile?
The IUPAC name of 3-[dipropoxymethyl(ethoxy)phosphoryl]propanenitrile (CID 19090879) is 3-[dipropoxymethyl(ethoxy)phosphoryl]propanenitrile.
What is the SMILES notation for 3-[dipropoxymethyl(ethoxy)phosphoryl]propanenitrile?
The canonical SMILES for 3-[dipropoxymethyl(ethoxy)phosphoryl]propanenitrile is CCCOC(OCCC)P(=O)(CCC#N)OCC.
What is the InChIKey of 3-[dipropoxymethyl(ethoxy)phosphoryl]propanenitrile?
The InChIKey is UVTWSKILGZAVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO4P/c1-4-9-15-12(16-10-5-2)18(14,17-6-3)11-7-8-13/h12H,4-7,9-11H2,1-3H3.
What are the key properties of 3-[dipropoxymethyl(ethoxy)phosphoryl]propanenitrile?
3-[dipropoxymethyl(ethoxy)phosphoryl]propanenitrile has a molecular weight of 277.30 g/mol, XLogP of 3.35, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dipropoxymethyl(ethoxy)phosphoryl]propanenitrile is sourced from PubChem (CID 19090879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).