N-(1-dimethoxyphosphorylethyl)-2-nitro-5-(2,4,6-trichlorophenoxy)aniline

C16H16Cl3N2O6P — CID 88685616

IUPACN-(1-dimethoxyphosphorylethyl)-2-nitro-5-(2,4,6-trichlorophenoxy)aniline
SMILESCOP(=O)(OC)C(C)Nc1cc(Oc2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16Cl3N2O6P/c1-9(28(24,25-2)26-3)20-14-8-11(4-5-15(14)21(22)23)27-16-12(18)6-10(17)7-13(16)19/h4-9,20H,1-3H3
InChIKeyKEXPQFYZLKHLPK-UHFFFAOYSA-N
MW469.65 g/mol
LogP6.59
Rot. Bonds8

About N-(1-dimethoxyphosphorylethyl)-2-nitro-5-(2,4,6-trichlorophenoxy)aniline

N-(1-dimethoxyphosphorylethyl)-2-nitro-5-(2,4,6-trichlorophenoxy)aniline (PubChem CID 88685616) has the molecular formula C16H16Cl3N2O6P and a molecular weight of 469.65 g/mol. Its IUPAC name is N-(1-dimethoxyphosphorylethyl)-2-nitro-5-(2,4,6-trichlorophenoxy)aniline.

Molecular Properties

Compound NameN-(1-dimethoxyphosphorylethyl)-2-nitro-5-(2,4,6-trichlorophenoxy)aniline
PubChem CID88685616
Molecular FormulaC16H16Cl3N2O6P
Molecular Weight469.65 g/mol
Exact Mass467.98
IUPAC NameN-(1-dimethoxyphosphorylethyl)-2-nitro-5-(2,4,6-trichlorophenoxy)aniline
SMILESCOP(=O)(OC)C(C)Nc1cc(Oc2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16Cl3N2O6P/c1-9(28(24,25-2)26-3)20-14-8-11(4-5-15(14)21(22)23)27-16-12(18)6-10(17)7-13(16)19/h4-9,20H,1-3H3
InChIKeyKEXPQFYZLKHLPK-UHFFFAOYSA-N
XLogP6.59
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 56.59
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-(2,4-dichlorophenoxy)-N-(1-dimethoxyphosphorylethyl)-2-nitroaniline
CID 88685260
dimethoxy(oxo)phosphanium;N-ethyl-2-nitro-5-(2,4,6-trichlorophenoxy)aniline
CID 70465488
5-chloro-N-[1-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 43686093
[2-(2-methoxyethoxy)-2-oxoethyl] 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate
CID 70557118
N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline
CID 174878979
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[1-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]-2-nitroaniline
CID 70443253
1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene
CID 54115191
5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70521490
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-methoxypropyl)-2-nitroaniline
CID 139807741
octan-2-yl 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate
CID 21486106
methyl 2-[4-[5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]phenoxy]propanoate
CID 15278962
5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium
CID 70521489

Frequently Asked Questions

What is the IUPAC name of N-(1-dimethoxyphosphorylethyl)-2-nitro-5-(2,4,6-trichlorophenoxy)aniline?
The IUPAC name of N-(1-dimethoxyphosphorylethyl)-2-nitro-5-(2,4,6-trichlorophenoxy)aniline (CID 88685616) is N-(1-dimethoxyphosphorylethyl)-2-nitro-5-(2,4,6-trichlorophenoxy)aniline.
What is the SMILES notation for N-(1-dimethoxyphosphorylethyl)-2-nitro-5-(2,4,6-trichlorophenoxy)aniline?
The canonical SMILES for N-(1-dimethoxyphosphorylethyl)-2-nitro-5-(2,4,6-trichlorophenoxy)aniline is COP(=O)(OC)C(C)Nc1cc(Oc2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-(1-dimethoxyphosphorylethyl)-2-nitro-5-(2,4,6-trichlorophenoxy)aniline?
The InChIKey is KEXPQFYZLKHLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3N2O6P/c1-9(28(24,25-2)26-3)20-14-8-11(4-5-15(14)21(22)23)27-16-12(18)6-10(17)7-13(16)19/h4-9,20H,1-3H3.
What are the key properties of N-(1-dimethoxyphosphorylethyl)-2-nitro-5-(2,4,6-trichlorophenoxy)aniline?
N-(1-dimethoxyphosphorylethyl)-2-nitro-5-(2,4,6-trichlorophenoxy)aniline has a molecular weight of 469.65 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-dimethoxyphosphorylethyl)-2-nitro-5-(2,4,6-trichlorophenoxy)aniline is sourced from PubChem (CID 88685616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).