dimethoxy(oxo)phosphanium;N-ethyl-2-nitro-5-(2,4,6-trichlorophenoxy)aniline

C16H17Cl3N2O6P+ — CID 70465488

IUPACdimethoxy(oxo)phosphanium;N-ethyl-2-nitro-5-(2,4,6-trichlorophenoxy)aniline
SMILESCCNc1cc(Oc2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-].CO[P+](=O)OC
InChIInChI=1S/C14H11Cl3N2O3.C2H6O3P/c1-2-18-12-7-9(3-4-13(12)19(20)21)22-14-10(16)5-8(15)6-11(14)17;1-4-6(3)5-2/h3-7,18H,2H2,1H3;1-2H3/q;+1
InChIKeyFVMUJZLOPPNNRS-UHFFFAOYSA-N
MW470.65 g/mol
LogP6.72
Rot. Bonds7

About dimethoxy(oxo)phosphanium;N-ethyl-2-nitro-5-(2,4,6-trichlorophenoxy)aniline

dimethoxy(oxo)phosphanium;N-ethyl-2-nitro-5-(2,4,6-trichlorophenoxy)aniline (PubChem CID 70465488) has the molecular formula C16H17Cl3N2O6P+ and a molecular weight of 470.65 g/mol. Its IUPAC name is dimethoxy(oxo)phosphanium;N-ethyl-2-nitro-5-(2,4,6-trichlorophenoxy)aniline.

Molecular Properties

Compound Namedimethoxy(oxo)phosphanium;N-ethyl-2-nitro-5-(2,4,6-trichlorophenoxy)aniline
PubChem CID70465488
Molecular FormulaC16H17Cl3N2O6P+
Molecular Weight470.65 g/mol
Exact Mass468.99
IUPAC Namedimethoxy(oxo)phosphanium;N-ethyl-2-nitro-5-(2,4,6-trichlorophenoxy)aniline
SMILESCCNc1cc(Oc2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-].CO[P+](=O)OC
InChIInChI=1S/C14H11Cl3N2O3.C2H6O3P/c1-2-18-12-7-9(3-4-13(12)19(20)21)22-14-10(16)5-8(15)6-11(14)17;1-4-6(3)5-2/h3-7,18H,2H2,1H3;1-2H3/q;+1
InChIKeyFVMUJZLOPPNNRS-UHFFFAOYSA-N
XLogP6.72
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium
CID 70521489
5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70521490
5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium
CID 88728380
5-(2-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70464869
N-(1-dimethoxyphosphorylethyl)-2-nitro-5-(2,4,6-trichlorophenoxy)aniline
CID 88685616
5-(2-chloro-4-methylsulfanylphenoxy)-N-ethyl-2-nitroaniline
CID 70464595
5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline
CID 88728381
5-chloro-N-ethyl-2-methoxy-3-nitroaniline
CID 96709795
N-tert-butyl-5-(4-chlorophenoxy)-2-nitroaniline;dihydroxy(oxo)phosphanium
CID 70464981
1-N,3-N-diethyl-4-nitrobenzene-1,3-diamine
CID 57469469
1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene
CID 54115191
[2-(2-methoxyethoxy)-2-oxoethyl] 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate
CID 70557118

Frequently Asked Questions

What is the IUPAC name of dimethoxy(oxo)phosphanium;N-ethyl-2-nitro-5-(2,4,6-trichlorophenoxy)aniline?
The IUPAC name of dimethoxy(oxo)phosphanium;N-ethyl-2-nitro-5-(2,4,6-trichlorophenoxy)aniline (CID 70465488) is dimethoxy(oxo)phosphanium;N-ethyl-2-nitro-5-(2,4,6-trichlorophenoxy)aniline.
What is the SMILES notation for dimethoxy(oxo)phosphanium;N-ethyl-2-nitro-5-(2,4,6-trichlorophenoxy)aniline?
The canonical SMILES for dimethoxy(oxo)phosphanium;N-ethyl-2-nitro-5-(2,4,6-trichlorophenoxy)aniline is CCNc1cc(Oc2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-].CO[P+](=O)OC.
What is the InChIKey of dimethoxy(oxo)phosphanium;N-ethyl-2-nitro-5-(2,4,6-trichlorophenoxy)aniline?
The InChIKey is FVMUJZLOPPNNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2O3.C2H6O3P/c1-2-18-12-7-9(3-4-13(12)19(20)21)22-14-10(16)5-8(15)6-11(14)17;1-4-6(3)5-2/h3-7,18H,2H2,1H3;1-2H3/q;+1.
What are the key properties of dimethoxy(oxo)phosphanium;N-ethyl-2-nitro-5-(2,4,6-trichlorophenoxy)aniline?
dimethoxy(oxo)phosphanium;N-ethyl-2-nitro-5-(2,4,6-trichlorophenoxy)aniline has a molecular weight of 470.65 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethoxy(oxo)phosphanium;N-ethyl-2-nitro-5-(2,4,6-trichlorophenoxy)aniline is sourced from PubChem (CID 70465488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).