5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium

C16H19ClN2O6P+ — CID 70521489

IUPAC5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium
SMILESCCNc1cc(Oc2ccc(Cl)cc2)ccc1[N+](=O)[O-].CO[P+](=O)OC
InChIInChI=1S/C14H13ClN2O3.C2H6O3P/c1-2-16-13-9-12(7-8-14(13)17(18)19)20-11-5-3-10(15)4-6-11;1-4-6(3)5-2/h3-9,16H,2H2,1H3;1-2H3/q;+1
InChIKeyIJHDOCXTNSWTRB-UHFFFAOYSA-N
MW401.76 g/mol
LogP5.41
Rot. Bonds7

About 5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium

5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium (PubChem CID 70521489) has the molecular formula C16H19ClN2O6P+ and a molecular weight of 401.76 g/mol. Its IUPAC name is 5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium.

Molecular Properties

Compound Name5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium
PubChem CID70521489
Molecular FormulaC16H19ClN2O6P+
Molecular Weight401.76 g/mol
Exact Mass401.07
IUPAC Name5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium
SMILESCCNc1cc(Oc2ccc(Cl)cc2)ccc1[N+](=O)[O-].CO[P+](=O)OC
InChIInChI=1S/C14H13ClN2O3.C2H6O3P/c1-2-16-13-9-12(7-8-14(13)17(18)19)20-11-5-3-10(15)4-6-11;1-4-6(3)5-2/h3-9,16H,2H2,1H3;1-2H3/q;+1
InChIKeyIJHDOCXTNSWTRB-UHFFFAOYSA-N
XLogP5.41
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.76
LogP ≤ 55.41
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
CID 70521490
dimethoxy(oxo)phosphanium;N-ethyl-2-nitro-5-(2,4,6-trichlorophenoxy)aniline
CID 70465488
5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium
CID 88728380
N-tert-butyl-5-(4-chlorophenoxy)-2-nitroaniline;dihydroxy(oxo)phosphanium
CID 70464981
5-(2-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70464869
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
1-N,3-N-diethyl-4-nitrobenzene-1,3-diamine
CID 57469469
butane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid
CID 88729030
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 115469569
N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine
CID 62113618
5-chloro-N-ethyl-2-methoxy-3-nitroaniline
CID 96709795

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium?
The IUPAC name of 5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium (CID 70521489) is 5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium.
What is the SMILES notation for 5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium?
The canonical SMILES for 5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium is CCNc1cc(Oc2ccc(Cl)cc2)ccc1[N+](=O)[O-].CO[P+](=O)OC.
What is the InChIKey of 5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium?
The InChIKey is IJHDOCXTNSWTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3.C2H6O3P/c1-2-16-13-9-12(7-8-14(13)17(18)19)20-11-5-3-10(15)4-6-11;1-4-6(3)5-2/h3-9,16H,2H2,1H3;1-2H3/q;+1.
What are the key properties of 5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium?
5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium has a molecular weight of 401.76 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium is sourced from PubChem (CID 70521489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).