2-diethoxyphosphoryl-2-nitro-1-phenylethanol

C12H18NO6P — CID 12504231

IUPAC2-diethoxyphosphoryl-2-nitro-1-phenylethanol
SMILESCCOP(=O)(OCC)C(C(O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H18NO6P/c1-3-18-20(17,19-4-2)12(13(15)16)11(14)10-8-6-5-7-9-10/h5-9,11-12,14H,3-4H2,1-2H3
InChIKeyDBLBWJVJGKBNJR-UHFFFAOYSA-N
MW303.25 g/mol
LogP2.59
Rot. Bonds8

About 2-diethoxyphosphoryl-2-nitro-1-phenylethanol

2-diethoxyphosphoryl-2-nitro-1-phenylethanol (PubChem CID 12504231) has the molecular formula C12H18NO6P and a molecular weight of 303.25 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-2-nitro-1-phenylethanol.

Molecular Properties

Compound Name2-diethoxyphosphoryl-2-nitro-1-phenylethanol
PubChem CID12504231
Molecular FormulaC12H18NO6P
Molecular Weight303.25 g/mol
Exact Mass303.09
IUPAC Name2-diethoxyphosphoryl-2-nitro-1-phenylethanol
SMILESCCOP(=O)(OCC)C(C(O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H18NO6P/c1-3-18-20(17,19-4-2)12(13(15)16)11(14)10-8-6-5-7-9-10/h5-9,11-12,14H,3-4H2,1-2H3
InChIKeyDBLBWJVJGKBNJR-UHFFFAOYSA-N
XLogP2.59
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-diethoxyphosphoryl-2-nitro-1-phenylethanol?
The IUPAC name of 2-diethoxyphosphoryl-2-nitro-1-phenylethanol (CID 12504231) is 2-diethoxyphosphoryl-2-nitro-1-phenylethanol.
What is the SMILES notation for 2-diethoxyphosphoryl-2-nitro-1-phenylethanol?
The canonical SMILES for 2-diethoxyphosphoryl-2-nitro-1-phenylethanol is CCOP(=O)(OCC)C(C(O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 2-diethoxyphosphoryl-2-nitro-1-phenylethanol?
The InChIKey is DBLBWJVJGKBNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO6P/c1-3-18-20(17,19-4-2)12(13(15)16)11(14)10-8-6-5-7-9-10/h5-9,11-12,14H,3-4H2,1-2H3.
What are the key properties of 2-diethoxyphosphoryl-2-nitro-1-phenylethanol?
2-diethoxyphosphoryl-2-nitro-1-phenylethanol has a molecular weight of 303.25 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-2-nitro-1-phenylethanol is sourced from PubChem (CID 12504231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).