2-diethoxyphosphoryl-1-methyl-4-nitrobenzene

C11H16NO5P — CID 166610076

IUPAC2-diethoxyphosphoryl-1-methyl-4-nitrobenzene
SMILESCCOP(=O)(OCC)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C11H16NO5P/c1-4-16-18(15,17-5-2)11-8-10(12(13)14)7-6-9(11)3/h6-8H,4-5H2,1-3H3
InChIKeyJYMLRGGSQILISM-UHFFFAOYSA-N
MW273.22 g/mol
LogP2.79
Rot. Bonds6

About 2-diethoxyphosphoryl-1-methyl-4-nitrobenzene

2-diethoxyphosphoryl-1-methyl-4-nitrobenzene (PubChem CID 166610076) has the molecular formula C11H16NO5P and a molecular weight of 273.22 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-1-methyl-4-nitrobenzene.

Molecular Properties

Compound Name2-diethoxyphosphoryl-1-methyl-4-nitrobenzene
PubChem CID166610076
Molecular FormulaC11H16NO5P
Molecular Weight273.22 g/mol
Exact Mass273.08
IUPAC Name2-diethoxyphosphoryl-1-methyl-4-nitrobenzene
SMILESCCOP(=O)(OCC)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C11H16NO5P/c1-4-16-18(15,17-5-2)11-8-10(12(13)14)7-6-9(11)3/h6-8H,4-5H2,1-3H3
InChIKeyJYMLRGGSQILISM-UHFFFAOYSA-N
XLogP2.79
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 52.79
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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Related Compounds

3-diethoxyphosphoryl-4-methylaniline
CID 166610077
1-diethoxyphosphoryl-3-nitrobenzene
CID 11737034
2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene
CID 15480471
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
1-diethoxyphosphoryl-4-methylnaphthalene
CID 122695096
diethyl (3-nitrophenyl) phosphate
CID 521179
1-diethoxyphosphorylsulfanyl-4-nitrobenzene
CID 3032440
ethyl 2-chloro-3-(2-methyl-5-nitrophenyl)propanoate
CID 83194771
4-diethoxyphosphoryl-1,2-dimethylbenzene
CID 10966692
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
1-[ethoxy(phenylsulfanyloxy)phosphoryl]-4-nitrobenzene
CID 141020327

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-1-methyl-4-nitrobenzene?
The IUPAC name of 2-diethoxyphosphoryl-1-methyl-4-nitrobenzene (CID 166610076) is 2-diethoxyphosphoryl-1-methyl-4-nitrobenzene.
What is the SMILES notation for 2-diethoxyphosphoryl-1-methyl-4-nitrobenzene?
The canonical SMILES for 2-diethoxyphosphoryl-1-methyl-4-nitrobenzene is CCOP(=O)(OCC)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 2-diethoxyphosphoryl-1-methyl-4-nitrobenzene?
The InChIKey is JYMLRGGSQILISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO5P/c1-4-16-18(15,17-5-2)11-8-10(12(13)14)7-6-9(11)3/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-diethoxyphosphoryl-1-methyl-4-nitrobenzene?
2-diethoxyphosphoryl-1-methyl-4-nitrobenzene has a molecular weight of 273.22 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-1-methyl-4-nitrobenzene is sourced from PubChem (CID 166610076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).