ethyl 2-[1-[(E)-2-nitroethenyl]naphthalen-2-yl]oxyacetate

C16H15NO5 — CID 684448

IUPACethyl 2-[1-[(E)-2-nitroethenyl]naphthalen-2-yl]oxyacetate
SMILESCCOC(=O)COc1ccc2ccccc2c1/C=C/[N+](=O)[O-]
InChIInChI=1S/C16H15NO5/c1-2-21-16(18)11-22-15-8-7-12-5-3-4-6-13(12)14(15)9-10-17(19)20/h3-10H,2,11H2,1H3/b10-9+
InChIKeyWAZYCJASOMJTGS-MDZDMXLPSA-N
MW301.30 g/mol
LogP3.03
Rot. Bonds6

About ethyl 2-[1-[(E)-2-nitroethenyl]naphthalen-2-yl]oxyacetate

ethyl 2-[1-[(E)-2-nitroethenyl]naphthalen-2-yl]oxyacetate (PubChem CID 684448) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is ethyl 2-[1-[(E)-2-nitroethenyl]naphthalen-2-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[1-[(E)-2-nitroethenyl]naphthalen-2-yl]oxyacetate
PubChem CID684448
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Nameethyl 2-[1-[(E)-2-nitroethenyl]naphthalen-2-yl]oxyacetate
SMILESCCOC(=O)COc1ccc2ccccc2c1/C=C/[N+](=O)[O-]
InChIInChI=1S/C16H15NO5/c1-2-21-16(18)11-22-15-8-7-12-5-3-4-6-13(12)14(15)9-10-17(19)20/h3-10H,2,11H2,1H3/b10-9+
InChIKeyWAZYCJASOMJTGS-MDZDMXLPSA-N
XLogP3.03
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[(E)-2-nitroethenyl]-2-propan-2-yloxynaphthalene
CID 898089
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 43472951
ethyl 2-[1-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetate
CID 7341817
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(2-ethoxyphenoxy)acetate
CID 19177569
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
CID 177256243
ethyl 6-(1-formylnaphthalen-2-yl)oxyhexanoate
CID 86662491
(E)-1-(4-chloro-3-nitrophenyl)-3-(2-ethoxynaphthalen-1-yl)prop-2-en-1-one
CID 7946441
ethyl (E)-3-(2-methoxynaphthalen-1-yl)prop-2-enoate
CID 24905749
7-methoxy-1-[(E)-2-nitroethenyl]-2-phenylmethoxynaphthalene
CID 10688195
ethyl 6-[1-(hydroxyiminomethyl)naphthalen-2-yl]oxyhexanoate
CID 86662492
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(E)-2-nitroethenyl]naphthalen-2-yl]oxyacetate?
The IUPAC name of ethyl 2-[1-[(E)-2-nitroethenyl]naphthalen-2-yl]oxyacetate (CID 684448) is ethyl 2-[1-[(E)-2-nitroethenyl]naphthalen-2-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[1-[(E)-2-nitroethenyl]naphthalen-2-yl]oxyacetate?
The canonical SMILES for ethyl 2-[1-[(E)-2-nitroethenyl]naphthalen-2-yl]oxyacetate is CCOC(=O)COc1ccc2ccccc2c1/C=C/[N+](=O)[O-].
What is the InChIKey of ethyl 2-[1-[(E)-2-nitroethenyl]naphthalen-2-yl]oxyacetate?
The InChIKey is WAZYCJASOMJTGS-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H15NO5/c1-2-21-16(18)11-22-15-8-7-12-5-3-4-6-13(12)14(15)9-10-17(19)20/h3-10H,2,11H2,1H3/b10-9+.
What are the key properties of ethyl 2-[1-[(E)-2-nitroethenyl]naphthalen-2-yl]oxyacetate?
ethyl 2-[1-[(E)-2-nitroethenyl]naphthalen-2-yl]oxyacetate has a molecular weight of 301.30 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(E)-2-nitroethenyl]naphthalen-2-yl]oxyacetate is sourced from PubChem (CID 684448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).