acetonitrile;1,3,2-dioxaphosphinan-2-ium 2-oxide

C5H9NO3P+ — CID 70477331

IUPACacetonitrile;1,3,2-dioxaphosphinan-2-ium 2-oxide
SMILESCC#N.O=[P+]1OCCCO1
InChIInChI=1S/C3H6O3P.C2H3N/c4-7-5-2-1-3-6-7;1-2-3/h1-3H2;1H3/q+1;
InChIKeyQOWBOBXRAMJWTH-UHFFFAOYSA-N
MW162.10 g/mol
LogP1.61
Rot. Bonds

About acetonitrile;1,3,2-dioxaphosphinan-2-ium 2-oxide

acetonitrile;1,3,2-dioxaphosphinan-2-ium 2-oxide (PubChem CID 70477331) has the molecular formula C5H9NO3P+ and a molecular weight of 162.10 g/mol. Its IUPAC name is acetonitrile;1,3,2-dioxaphosphinan-2-ium 2-oxide.

Molecular Properties

Compound Nameacetonitrile;1,3,2-dioxaphosphinan-2-ium 2-oxide
PubChem CID70477331
Molecular FormulaC5H9NO3P+
Molecular Weight162.10 g/mol
Exact Mass162.03
IUPAC Nameacetonitrile;1,3,2-dioxaphosphinan-2-ium 2-oxide
SMILESCC#N.O=[P+]1OCCCO1
InChIInChI=1S/C3H6O3P.C2H3N/c4-7-5-2-1-3-6-7;1-2-3/h1-3H2;1H3/q+1;
InChIKeyQOWBOBXRAMJWTH-UHFFFAOYSA-N
XLogP1.61
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.10
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;1,3,2-dioxaphosphinan-2-ium 2-oxide?
The IUPAC name of acetonitrile;1,3,2-dioxaphosphinan-2-ium 2-oxide (CID 70477331) is acetonitrile;1,3,2-dioxaphosphinan-2-ium 2-oxide.
What is the SMILES notation for acetonitrile;1,3,2-dioxaphosphinan-2-ium 2-oxide?
The canonical SMILES for acetonitrile;1,3,2-dioxaphosphinan-2-ium 2-oxide is CC#N.O=[P+]1OCCCO1.
What is the InChIKey of acetonitrile;1,3,2-dioxaphosphinan-2-ium 2-oxide?
The InChIKey is QOWBOBXRAMJWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O3P.C2H3N/c4-7-5-2-1-3-6-7;1-2-3/h1-3H2;1H3/q+1;.
What are the key properties of acetonitrile;1,3,2-dioxaphosphinan-2-ium 2-oxide?
acetonitrile;1,3,2-dioxaphosphinan-2-ium 2-oxide has a molecular weight of 162.10 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1,3,2-dioxaphosphinan-2-ium 2-oxide is sourced from PubChem (CID 70477331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).