chloro-(2-cyanoethyl)-[di(propan-2-yl)amino]oxy-hydroxyphosphanium

C9H19ClN2O2P+ — CID 54348775

IUPACchloro-(2-cyanoethyl)-[di(propan-2-yl)amino]oxy-hydroxyphosphanium
SMILESCC(C)N(O[P+](O)(Cl)CCC#N)C(C)C
InChIInChI=1S/C9H19ClN2O2P/c1-8(2)12(9(3)4)14-15(10,13)7-5-6-11/h8-9,13H,5,7H2,1-4H3/q+1
InChIKeyYOWYWUSUCACGBT-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.94
Rot. Bonds6

About chloro-(2-cyanoethyl)-[di(propan-2-yl)amino]oxy-hydroxyphosphanium

chloro-(2-cyanoethyl)-[di(propan-2-yl)amino]oxy-hydroxyphosphanium (PubChem CID 54348775) has the molecular formula C9H19ClN2O2P+ and a molecular weight of 253.69 g/mol. Its IUPAC name is chloro-(2-cyanoethyl)-[di(propan-2-yl)amino]oxy-hydroxyphosphanium.

Molecular Properties

Compound Namechloro-(2-cyanoethyl)-[di(propan-2-yl)amino]oxy-hydroxyphosphanium
PubChem CID54348775
Molecular FormulaC9H19ClN2O2P+
Molecular Weight253.69 g/mol
Exact Mass253.09
IUPAC Namechloro-(2-cyanoethyl)-[di(propan-2-yl)amino]oxy-hydroxyphosphanium
SMILESCC(C)N(O[P+](O)(Cl)CCC#N)C(C)C
InChIInChI=1S/C9H19ClN2O2P/c1-8(2)12(9(3)4)14-15(10,13)7-5-6-11/h8-9,13H,5,7H2,1-4H3/q+1
InChIKeyYOWYWUSUCACGBT-UHFFFAOYSA-N
XLogP2.94
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloro-(2-cyanoethyl)-[di(propan-2-yl)amino]oxy-hydroxyphosphanium?
The IUPAC name of chloro-(2-cyanoethyl)-[di(propan-2-yl)amino]oxy-hydroxyphosphanium (CID 54348775) is chloro-(2-cyanoethyl)-[di(propan-2-yl)amino]oxy-hydroxyphosphanium.
What is the SMILES notation for chloro-(2-cyanoethyl)-[di(propan-2-yl)amino]oxy-hydroxyphosphanium?
The canonical SMILES for chloro-(2-cyanoethyl)-[di(propan-2-yl)amino]oxy-hydroxyphosphanium is CC(C)N(O[P+](O)(Cl)CCC#N)C(C)C.
What is the InChIKey of chloro-(2-cyanoethyl)-[di(propan-2-yl)amino]oxy-hydroxyphosphanium?
The InChIKey is YOWYWUSUCACGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClN2O2P/c1-8(2)12(9(3)4)14-15(10,13)7-5-6-11/h8-9,13H,5,7H2,1-4H3/q+1.
What are the key properties of chloro-(2-cyanoethyl)-[di(propan-2-yl)amino]oxy-hydroxyphosphanium?
chloro-(2-cyanoethyl)-[di(propan-2-yl)amino]oxy-hydroxyphosphanium has a molecular weight of 253.69 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-(2-cyanoethyl)-[di(propan-2-yl)amino]oxy-hydroxyphosphanium is sourced from PubChem (CID 54348775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).