3-diethoxyphosphoryl-N-methylpropan-1-imine oxide

C8H18NO4P — CID 135087044

IUPAC3-diethoxyphosphoryl-N-methylpropan-1-imine oxide
SMILESCCOP(=O)(CC/C=[N+](/C)[O-])OCC
InChIInChI=1S/C8H18NO4P/c1-4-12-14(11,13-5-2)8-6-7-9(3)10/h7H,4-6,8H2,1-3H3/b9-7-
InChIKeyRNADSZHKZFHERV-CLFYSBASSA-N
MW223.21 g/mol
LogP1.85
Rot. Bonds7

About 3-diethoxyphosphoryl-N-methylpropan-1-imine oxide

3-diethoxyphosphoryl-N-methylpropan-1-imine oxide (PubChem CID 135087044) has the molecular formula C8H18NO4P and a molecular weight of 223.21 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-N-methylpropan-1-imine oxide.

Molecular Properties

Compound Name3-diethoxyphosphoryl-N-methylpropan-1-imine oxide
PubChem CID135087044
Molecular FormulaC8H18NO4P
Molecular Weight223.21 g/mol
Exact Mass223.10
IUPAC Name3-diethoxyphosphoryl-N-methylpropan-1-imine oxide
SMILESCCOP(=O)(CC/C=[N+](/C)[O-])OCC
InChIInChI=1S/C8H18NO4P/c1-4-12-14(11,13-5-2)8-6-7-9(3)10/h7H,4-6,8H2,1-3H3/b9-7-
InChIKeyRNADSZHKZFHERV-CLFYSBASSA-N
XLogP1.85
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-N-methylpropan-1-imine oxide?
The IUPAC name of 3-diethoxyphosphoryl-N-methylpropan-1-imine oxide (CID 135087044) is 3-diethoxyphosphoryl-N-methylpropan-1-imine oxide.
What is the SMILES notation for 3-diethoxyphosphoryl-N-methylpropan-1-imine oxide?
The canonical SMILES for 3-diethoxyphosphoryl-N-methylpropan-1-imine oxide is CCOP(=O)(CC/C=[N+](/C)[O-])OCC.
What is the InChIKey of 3-diethoxyphosphoryl-N-methylpropan-1-imine oxide?
The InChIKey is RNADSZHKZFHERV-CLFYSBASSA-N. The full InChI is InChI=1S/C8H18NO4P/c1-4-12-14(11,13-5-2)8-6-7-9(3)10/h7H,4-6,8H2,1-3H3/b9-7-.
What are the key properties of 3-diethoxyphosphoryl-N-methylpropan-1-imine oxide?
3-diethoxyphosphoryl-N-methylpropan-1-imine oxide has a molecular weight of 223.21 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-N-methylpropan-1-imine oxide is sourced from PubChem (CID 135087044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).