ethyl 2-[5-(3-aminophenoxy)-2-nitrophenoxy]acetate

C16H16N2O6 — CID 23393974

IUPACethyl 2-[5-(3-aminophenoxy)-2-nitrophenoxy]acetate
SMILESCCOC(=O)COc1cc(Oc2cccc(N)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O6/c1-2-22-16(19)10-23-15-9-13(6-7-14(15)18(20)21)24-12-5-3-4-11(17)8-12/h3-9H,2,10,17H2,1H3
InChIKeyALHOLJDIQHNQRL-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.91
Rot. Bonds7

About ethyl 2-[5-(3-aminophenoxy)-2-nitrophenoxy]acetate

ethyl 2-[5-(3-aminophenoxy)-2-nitrophenoxy]acetate (PubChem CID 23393974) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is ethyl 2-[5-(3-aminophenoxy)-2-nitrophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(3-aminophenoxy)-2-nitrophenoxy]acetate
PubChem CID23393974
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Nameethyl 2-[5-(3-aminophenoxy)-2-nitrophenoxy]acetate
SMILESCCOC(=O)COc1cc(Oc2cccc(N)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O6/c1-2-22-16(19)10-23-15-9-13(6-7-14(15)18(20)21)24-12-5-3-4-11(17)8-12/h3-9H,2,10,17H2,1H3
InChIKeyALHOLJDIQHNQRL-UHFFFAOYSA-N
XLogP2.91
TPSA113.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate
CID 57105797
4-(3-ethoxy-4-nitrophenoxy)benzamide
CID 133425253
ethyl 2-(2-chloro-3-nitrophenoxy)acetate
CID 91997015
3-(4-nitro-3-propoxyphenoxy)phenol
CID 63670518
3-(2-nitrophenoxy)aniline
CID 12638058
methyl 2-[2-[5-(4-fluorophenoxy)-2-nitrophenoxy]phenoxy]acetate
CID 57230084
3-(4-methyl-2-nitrophenoxy)aniline
CID 54908905
3-(5-chloro-2-nitrophenoxy)aniline
CID 113316446
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 23523591
3-(4-methoxy-2-nitrophenoxy)aniline
CID 54908684
3-N-(3-ethoxy-4-nitrophenyl)benzene-1,3-diamine
CID 63670571
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(3-aminophenoxy)-2-nitrophenoxy]acetate?
The IUPAC name of ethyl 2-[5-(3-aminophenoxy)-2-nitrophenoxy]acetate (CID 23393974) is ethyl 2-[5-(3-aminophenoxy)-2-nitrophenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-(3-aminophenoxy)-2-nitrophenoxy]acetate?
The canonical SMILES for ethyl 2-[5-(3-aminophenoxy)-2-nitrophenoxy]acetate is CCOC(=O)COc1cc(Oc2cccc(N)c2)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[5-(3-aminophenoxy)-2-nitrophenoxy]acetate?
The InChIKey is ALHOLJDIQHNQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-2-22-16(19)10-23-15-9-13(6-7-14(15)18(20)21)24-12-5-3-4-11(17)8-12/h3-9H,2,10,17H2,1H3.
What are the key properties of ethyl 2-[5-(3-aminophenoxy)-2-nitrophenoxy]acetate?
ethyl 2-[5-(3-aminophenoxy)-2-nitrophenoxy]acetate has a molecular weight of 332.31 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(3-aminophenoxy)-2-nitrophenoxy]acetate is sourced from PubChem (CID 23393974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).