1-diethoxyphosphoryl-2-isocyanatoethane

C7H14NO4P — CID 86222303

IUPAC1-diethoxyphosphoryl-2-isocyanatoethane
SMILESCCOP(=O)(CCN=C=O)OCC
InChIInChI=1S/C7H14NO4P/c1-3-11-13(10,12-4-2)6-5-8-7-9/h3-6H2,1-2H3
InChIKeyJAEXLLRSLRPDNI-UHFFFAOYSA-N
MW207.17 g/mol
LogP1.59
Rot. Bonds7

About 1-diethoxyphosphoryl-2-isocyanatoethane

1-diethoxyphosphoryl-2-isocyanatoethane (PubChem CID 86222303) has the molecular formula C7H14NO4P and a molecular weight of 207.17 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-2-isocyanatoethane.

Molecular Properties

Compound Name1-diethoxyphosphoryl-2-isocyanatoethane
PubChem CID86222303
Molecular FormulaC7H14NO4P
Molecular Weight207.17 g/mol
Exact Mass207.07
IUPAC Name1-diethoxyphosphoryl-2-isocyanatoethane
SMILESCCOP(=O)(CCN=C=O)OCC
InChIInChI=1S/C7H14NO4P/c1-3-11-13(10,12-4-2)6-5-8-7-9/h3-6H2,1-2H3
InChIKeyJAEXLLRSLRPDNI-UHFFFAOYSA-N
XLogP1.59
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.17
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-azido-3-diethoxyphosphorylpropane
CID 10867835
2-diethoxyphosphorylethanamine;hydrochloride
CID 21435836
1-diethoxyphosphoryldecane
CID 2773697
1-difluorophosphoryloxy-2-isocyanatoethane
CID 170418364
2-deuterio-1-diethoxyphosphorylbutane
CID 102385353
1,5-bis(diethoxyphosphoryl)pentan-3-one
CID 12030147
1-diethoxyphosphorylundecane
CID 57360026
N-(2-diethoxyphosphorylethyl)-1-phenylmethanimine
CID 172686597
5-diethoxyphosphorylpentanenitrile
CID 54374059
2-diethoxyphosphorylethanesulfonic acid
CID 14904485
8-diethoxyphosphoryloctan-1-ol
CID 10515886
2-(2-diethoxyphosphorylethylsulfanyl)-2-methylpropane
CID 71385662

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-2-isocyanatoethane?
The IUPAC name of 1-diethoxyphosphoryl-2-isocyanatoethane (CID 86222303) is 1-diethoxyphosphoryl-2-isocyanatoethane.
What is the SMILES notation for 1-diethoxyphosphoryl-2-isocyanatoethane?
The canonical SMILES for 1-diethoxyphosphoryl-2-isocyanatoethane is CCOP(=O)(CCN=C=O)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-2-isocyanatoethane?
The InChIKey is JAEXLLRSLRPDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO4P/c1-3-11-13(10,12-4-2)6-5-8-7-9/h3-6H2,1-2H3.
What are the key properties of 1-diethoxyphosphoryl-2-isocyanatoethane?
1-diethoxyphosphoryl-2-isocyanatoethane has a molecular weight of 207.17 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-2-isocyanatoethane is sourced from PubChem (CID 86222303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).