5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline

C14H13ClN2O3 — CID 70521490

IUPAC5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline
SMILESCCNc1cc(Oc2ccc(Cl)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O3/c1-2-16-13-9-12(7-8-14(13)17(18)19)20-11-5-3-10(15)4-6-11/h3-9,16H,2H2,1H3
InChIKeyPHHBJGQCRZOTBJ-UHFFFAOYSA-N
MW292.72 g/mol
LogP4.47
Rot. Bonds5

About 5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline

5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline (PubChem CID 70521490) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline.

Molecular Properties

Compound Name5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline
PubChem CID70521490
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline
SMILESCCNc1cc(Oc2ccc(Cl)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O3/c1-2-16-13-9-12(7-8-14(13)17(18)19)20-11-5-3-10(15)4-6-11/h3-9,16H,2H2,1H3
InChIKeyPHHBJGQCRZOTBJ-UHFFFAOYSA-N
XLogP4.47
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium
CID 70521489
5-(2-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70464869
dimethoxy(oxo)phosphanium;N-ethyl-2-nitro-5-(2,4,6-trichlorophenoxy)aniline
CID 70465488
N-tert-butyl-5-(4-chlorophenoxy)-2-nitroaniline;dihydroxy(oxo)phosphanium
CID 70464981
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
N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine
CID 62113618
butane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid
CID 88729030
5-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium
CID 88728380
N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline
CID 174878979
6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80864774

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline?
The IUPAC name of 5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline (CID 70521490) is 5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline.
What is the SMILES notation for 5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline?
The canonical SMILES for 5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline is CCNc1cc(Oc2ccc(Cl)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline?
The InChIKey is PHHBJGQCRZOTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-2-16-13-9-12(7-8-14(13)17(18)19)20-11-5-3-10(15)4-6-11/h3-9,16H,2H2,1H3.
What are the key properties of 5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline?
5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline has a molecular weight of 292.72 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline is sourced from PubChem (CID 70521490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).