2-diethoxyphosphoryl-N-hydroxy-2,2-diphenylacetonitrilium

C18H21NO4P+ — CID 163989684

IUPAC2-diethoxyphosphoryl-N-hydroxy-2,2-diphenylacetonitrilium
SMILESCCOP(=O)(OCC)C(C#[N+]O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H20NO4P/c1-3-22-24(21,23-4-2)18(15-19-20,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14H,3-4H2,1-2H3/p+1
InChIKeyRELJMCBQEWBVRD-UHFFFAOYSA-O
MW346.34 g/mol
LogP4.92
Rot. Bonds7

About 2-diethoxyphosphoryl-N-hydroxy-2,2-diphenylacetonitrilium

2-diethoxyphosphoryl-N-hydroxy-2,2-diphenylacetonitrilium (PubChem CID 163989684) has the molecular formula C18H21NO4P+ and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-N-hydroxy-2,2-diphenylacetonitrilium.

Molecular Properties

Compound Name2-diethoxyphosphoryl-N-hydroxy-2,2-diphenylacetonitrilium
PubChem CID163989684
Molecular FormulaC18H21NO4P+
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name2-diethoxyphosphoryl-N-hydroxy-2,2-diphenylacetonitrilium
SMILESCCOP(=O)(OCC)C(C#[N+]O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H20NO4P/c1-3-22-24(21,23-4-2)18(15-19-20,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14H,3-4H2,1-2H3/p+1
InChIKeyRELJMCBQEWBVRD-UHFFFAOYSA-O
XLogP4.92
TPSA60.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 54.92
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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Related Compounds

2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile
CID 15446190
(NE)-N-(1-diethoxyphosphoryl-1-ethoxy-1-phenylpropan-2-ylidene)hydroxylamine
CID 10065135
1-diethoxyphosphoryl-1-phenyldodecan-1-ol
CID 135062703
2-chloro-2-diethoxyphosphoryl-2-phenylacetaldehyde
CID 11162104
1-diethoxyphosphoryl-N-hydroxy-1,1-diphenylpropan-2-imine oxide
CID 10068150
1,1-bis(diethoxyphosphoryl)-2-phenylethanol
CID 10340585
N-[bis(diethoxyphosphoryl)-phenylmethyl]formamide
CID 132564098
(1S)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
CID 11862925
[methyl(trityloxymethyl)phosphoryl]methanol
CID 11877002
(2,2-dichloro-2-diethoxyphosphorylethyl)benzene
CID 11141450
(1S)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
CID 11862945
2-bromo-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
CID 3831650

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-N-hydroxy-2,2-diphenylacetonitrilium?
The IUPAC name of 2-diethoxyphosphoryl-N-hydroxy-2,2-diphenylacetonitrilium (CID 163989684) is 2-diethoxyphosphoryl-N-hydroxy-2,2-diphenylacetonitrilium.
What is the SMILES notation for 2-diethoxyphosphoryl-N-hydroxy-2,2-diphenylacetonitrilium?
The canonical SMILES for 2-diethoxyphosphoryl-N-hydroxy-2,2-diphenylacetonitrilium is CCOP(=O)(OCC)C(C#[N+]O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-diethoxyphosphoryl-N-hydroxy-2,2-diphenylacetonitrilium?
The InChIKey is RELJMCBQEWBVRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20NO4P/c1-3-22-24(21,23-4-2)18(15-19-20,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14H,3-4H2,1-2H3/p+1.
What are the key properties of 2-diethoxyphosphoryl-N-hydroxy-2,2-diphenylacetonitrilium?
2-diethoxyphosphoryl-N-hydroxy-2,2-diphenylacetonitrilium has a molecular weight of 346.34 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-N-hydroxy-2,2-diphenylacetonitrilium is sourced from PubChem (CID 163989684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).