2-diethoxyphosphoryl-4-ethyl-6-nitrophenol

C12H18NO6P — CID 175647293

IUPAC2-diethoxyphosphoryl-4-ethyl-6-nitrophenol
SMILESCCOP(=O)(OCC)c1cc(CC)cc([N+](=O)[O-])c1O
InChIInChI=1S/C12H18NO6P/c1-4-9-7-10(13(15)16)12(14)11(8-9)20(17,18-5-2)19-6-3/h7-8,14H,4-6H2,1-3H3
InChIKeyBUWCUACHGYIPHR-UHFFFAOYSA-N
MW303.25 g/mol
LogP2.75
Rot. Bonds7

About 2-diethoxyphosphoryl-4-ethyl-6-nitrophenol

2-diethoxyphosphoryl-4-ethyl-6-nitrophenol (PubChem CID 175647293) has the molecular formula C12H18NO6P and a molecular weight of 303.25 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-4-ethyl-6-nitrophenol.

Molecular Properties

Compound Name2-diethoxyphosphoryl-4-ethyl-6-nitrophenol
PubChem CID175647293
Molecular FormulaC12H18NO6P
Molecular Weight303.25 g/mol
Exact Mass303.09
IUPAC Name2-diethoxyphosphoryl-4-ethyl-6-nitrophenol
SMILESCCOP(=O)(OCC)c1cc(CC)cc([N+](=O)[O-])c1O
InChIInChI=1S/C12H18NO6P/c1-4-9-7-10(13(15)16)12(14)11(8-9)20(17,18-5-2)19-6-3/h7-8,14H,4-6H2,1-3H3
InChIKeyBUWCUACHGYIPHR-UHFFFAOYSA-N
XLogP2.75
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 52.75
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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Related Compounds

2-chloro-5-ethyl-3-nitrophenol
CID 165153048
2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol
CID 66514974
2-ethoxy-4,6-dinitrobenzene-1,3-diol
CID 139703790
4-ethyl-2-nitro-6-pent-4-en-2-ylphenol
CID 11107312
2-diethoxyphosphoryl-1-methyl-4-nitrobenzene
CID 166610076
4-(methoxymethyl)-2-methyl-6-nitrophenol
CID 131500221
5-ethyl-2-methoxy-3-nitrobenzoyl chloride
CID 50882213
2,3-diethoxy-4,6-dinitrophenol
CID 156633172
1-[ethoxy-(2-nitrophenoxy)phosphoryl]-2-ethylbenzene
CID 71386557
methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302
1-bromo-2-diethoxyphosphoryl-3-nitrobenzene
CID 166610014
3-[3,4-bis(diethoxyphosphoryl)phenyl]propanoic acid
CID 18519035

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-4-ethyl-6-nitrophenol?
The IUPAC name of 2-diethoxyphosphoryl-4-ethyl-6-nitrophenol (CID 175647293) is 2-diethoxyphosphoryl-4-ethyl-6-nitrophenol.
What is the SMILES notation for 2-diethoxyphosphoryl-4-ethyl-6-nitrophenol?
The canonical SMILES for 2-diethoxyphosphoryl-4-ethyl-6-nitrophenol is CCOP(=O)(OCC)c1cc(CC)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-diethoxyphosphoryl-4-ethyl-6-nitrophenol?
The InChIKey is BUWCUACHGYIPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO6P/c1-4-9-7-10(13(15)16)12(14)11(8-9)20(17,18-5-2)19-6-3/h7-8,14H,4-6H2,1-3H3.
What are the key properties of 2-diethoxyphosphoryl-4-ethyl-6-nitrophenol?
2-diethoxyphosphoryl-4-ethyl-6-nitrophenol has a molecular weight of 303.25 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-4-ethyl-6-nitrophenol is sourced from PubChem (CID 175647293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).