(Z)-1-diethoxyphosphoryl-2,3-dimethyl-3-nitrobut-1-ene

C10H20NO5P — CID 23421847

IUPAC(Z)-1-diethoxyphosphoryl-2,3-dimethyl-3-nitrobut-1-ene
SMILESCCOP(=O)(/C=C(/C)C(C)(C)[N+](=O)[O-])OCC
InChIInChI=1S/C10H20NO5P/c1-6-15-17(14,16-7-2)8-9(3)10(4,5)11(12)13/h8H,6-7H2,1-5H3/b9-8-
InChIKeyHUFCIPNAXWZUHO-HJWRWDBZSA-N
MW265.25 g/mol
LogP3.21
Rot. Bonds7

About (Z)-1-diethoxyphosphoryl-2,3-dimethyl-3-nitrobut-1-ene

(Z)-1-diethoxyphosphoryl-2,3-dimethyl-3-nitrobut-1-ene (PubChem CID 23421847) has the molecular formula C10H20NO5P and a molecular weight of 265.25 g/mol. Its IUPAC name is (Z)-1-diethoxyphosphoryl-2,3-dimethyl-3-nitrobut-1-ene.

Molecular Properties

Compound Name(Z)-1-diethoxyphosphoryl-2,3-dimethyl-3-nitrobut-1-ene
PubChem CID23421847
Molecular FormulaC10H20NO5P
Molecular Weight265.25 g/mol
Exact Mass265.11
IUPAC Name(Z)-1-diethoxyphosphoryl-2,3-dimethyl-3-nitrobut-1-ene
SMILESCCOP(=O)(/C=C(/C)C(C)(C)[N+](=O)[O-])OCC
InChIInChI=1S/C10H20NO5P/c1-6-15-17(14,16-7-2)8-9(3)10(4,5)11(12)13/h8H,6-7H2,1-5H3/b9-8-
InChIKeyHUFCIPNAXWZUHO-HJWRWDBZSA-N
XLogP3.21
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'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 (Z)-1-diethoxyphosphoryl-2,3-dimethyl-3-nitrobut-1-ene?
The IUPAC name of (Z)-1-diethoxyphosphoryl-2,3-dimethyl-3-nitrobut-1-ene (CID 23421847) is (Z)-1-diethoxyphosphoryl-2,3-dimethyl-3-nitrobut-1-ene.
What is the SMILES notation for (Z)-1-diethoxyphosphoryl-2,3-dimethyl-3-nitrobut-1-ene?
The canonical SMILES for (Z)-1-diethoxyphosphoryl-2,3-dimethyl-3-nitrobut-1-ene is CCOP(=O)(/C=C(/C)C(C)(C)[N+](=O)[O-])OCC.
What is the InChIKey of (Z)-1-diethoxyphosphoryl-2,3-dimethyl-3-nitrobut-1-ene?
The InChIKey is HUFCIPNAXWZUHO-HJWRWDBZSA-N. The full InChI is InChI=1S/C10H20NO5P/c1-6-15-17(14,16-7-2)8-9(3)10(4,5)11(12)13/h8H,6-7H2,1-5H3/b9-8-.
What are the key properties of (Z)-1-diethoxyphosphoryl-2,3-dimethyl-3-nitrobut-1-ene?
(Z)-1-diethoxyphosphoryl-2,3-dimethyl-3-nitrobut-1-ene has a molecular weight of 265.25 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-diethoxyphosphoryl-2,3-dimethyl-3-nitrobut-1-ene is sourced from PubChem (CID 23421847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).