(E)-2-diethoxyphosphoryl-1-nitrobut-1-ene

C8H16NO5P — CID 15836425

IUPAC(E)-2-diethoxyphosphoryl-1-nitrobut-1-ene
SMILESCCOP(=O)(OCC)/C(=C/[N+](=O)[O-])CC
InChIInChI=1S/C8H16NO5P/c1-4-8(7-9(10)11)15(12,13-5-2)14-6-3/h7H,4-6H2,1-3H3/b8-7+
InChIKeyIKQWRMUTIBKVDT-BQYQJAHWSA-N
MW237.19 g/mol
LogP2.78
Rot. Bonds7

About (E)-2-diethoxyphosphoryl-1-nitrobut-1-ene

(E)-2-diethoxyphosphoryl-1-nitrobut-1-ene (PubChem CID 15836425) has the molecular formula C8H16NO5P and a molecular weight of 237.19 g/mol. Its IUPAC name is (E)-2-diethoxyphosphoryl-1-nitrobut-1-ene.

Molecular Properties

Compound Name(E)-2-diethoxyphosphoryl-1-nitrobut-1-ene
PubChem CID15836425
Molecular FormulaC8H16NO5P
Molecular Weight237.19 g/mol
Exact Mass237.08
IUPAC Name(E)-2-diethoxyphosphoryl-1-nitrobut-1-ene
SMILESCCOP(=O)(OCC)/C(=C/[N+](=O)[O-])CC
InChIInChI=1S/C8H16NO5P/c1-4-8(7-9(10)11)15(12,13-5-2)14-6-3/h7H,4-6H2,1-3H3/b8-7+
InChIKeyIKQWRMUTIBKVDT-BQYQJAHWSA-N
XLogP2.78
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 52.78
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 (E)-2-diethoxyphosphoryl-1-nitrobut-1-ene?
The IUPAC name of (E)-2-diethoxyphosphoryl-1-nitrobut-1-ene (CID 15836425) is (E)-2-diethoxyphosphoryl-1-nitrobut-1-ene.
What is the SMILES notation for (E)-2-diethoxyphosphoryl-1-nitrobut-1-ene?
The canonical SMILES for (E)-2-diethoxyphosphoryl-1-nitrobut-1-ene is CCOP(=O)(OCC)/C(=C/[N+](=O)[O-])CC.
What is the InChIKey of (E)-2-diethoxyphosphoryl-1-nitrobut-1-ene?
The InChIKey is IKQWRMUTIBKVDT-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H16NO5P/c1-4-8(7-9(10)11)15(12,13-5-2)14-6-3/h7H,4-6H2,1-3H3/b8-7+.
What are the key properties of (E)-2-diethoxyphosphoryl-1-nitrobut-1-ene?
(E)-2-diethoxyphosphoryl-1-nitrobut-1-ene has a molecular weight of 237.19 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-diethoxyphosphoryl-1-nitrobut-1-ene is sourced from PubChem (CID 15836425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).