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

C9H18NO5P — CID 102119476

IUPAC(E)-2-diethoxyphosphoryl-1-nitropent-1-ene
SMILESCCC/C(=C\[N+](=O)[O-])P(=O)(OCC)OCC
InChIInChI=1S/C9H18NO5P/c1-4-7-9(8-10(11)12)16(13,14-5-2)15-6-3/h8H,4-7H2,1-3H3/b9-8+
InChIKeyMOAZHQMKENEECW-CMDGGOBGSA-N
MW251.22 g/mol
LogP3.17
Rot. Bonds8

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

(E)-2-diethoxyphosphoryl-1-nitropent-1-ene (PubChem CID 102119476) has the molecular formula C9H18NO5P and a molecular weight of 251.22 g/mol. Its IUPAC name is (E)-2-diethoxyphosphoryl-1-nitropent-1-ene.

Molecular Properties

Compound Name(E)-2-diethoxyphosphoryl-1-nitropent-1-ene
PubChem CID102119476
Molecular FormulaC9H18NO5P
Molecular Weight251.22 g/mol
Exact Mass251.09
IUPAC Name(E)-2-diethoxyphosphoryl-1-nitropent-1-ene
SMILESCCC/C(=C\[N+](=O)[O-])P(=O)(OCC)OCC
InChIInChI=1S/C9H18NO5P/c1-4-7-9(8-10(11)12)16(13,14-5-2)15-6-3/h8H,4-7H2,1-3H3/b9-8+
InChIKeyMOAZHQMKENEECW-CMDGGOBGSA-N
XLogP3.17
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 53.17
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-nitropent-1-ene?
The IUPAC name of (E)-2-diethoxyphosphoryl-1-nitropent-1-ene (CID 102119476) is (E)-2-diethoxyphosphoryl-1-nitropent-1-ene.
What is the SMILES notation for (E)-2-diethoxyphosphoryl-1-nitropent-1-ene?
The canonical SMILES for (E)-2-diethoxyphosphoryl-1-nitropent-1-ene is CCC/C(=C\[N+](=O)[O-])P(=O)(OCC)OCC.
What is the InChIKey of (E)-2-diethoxyphosphoryl-1-nitropent-1-ene?
The InChIKey is MOAZHQMKENEECW-CMDGGOBGSA-N. The full InChI is InChI=1S/C9H18NO5P/c1-4-7-9(8-10(11)12)16(13,14-5-2)15-6-3/h8H,4-7H2,1-3H3/b9-8+.
What are the key properties of (E)-2-diethoxyphosphoryl-1-nitropent-1-ene?
(E)-2-diethoxyphosphoryl-1-nitropent-1-ene has a molecular weight of 251.22 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-diethoxyphosphoryl-1-nitropent-1-ene is sourced from PubChem (CID 102119476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).