ethyl 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]acetate

C13H15NO6 — CID 54214570

IUPACethyl 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1cc(OCC2CO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c1-2-18-13(15)6-9-5-10(19-7-11-8-20-11)3-4-12(9)14(16)17/h3-5,11H,2,6-8H2,1H3
InChIKeyPYGFMQPHOTZSGF-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.48
Rot. Bonds7

About ethyl 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]acetate

ethyl 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]acetate (PubChem CID 54214570) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is ethyl 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]acetate
PubChem CID54214570
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Nameethyl 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1cc(OCC2CO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c1-2-18-13(15)6-9-5-10(19-7-11-8-20-11)3-4-12(9)14(16)17/h3-5,11H,2,6-8H2,1H3
InChIKeyPYGFMQPHOTZSGF-UHFFFAOYSA-N
XLogP1.48
TPSA91.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]-1,3-dioxolane
CID 10264953
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
oxiran-2-ylmethyl 2-[4-(oxiran-2-ylmethoxy)phenyl]acetate
CID 174203610
5-[(3-methyl-4-nitrophenoxy)methyl]oxolane-2-carbohydrazide
CID 63574932
ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate
CID 134633097
ethyl 2-(5-formyl-4-methyl-2-nitrophenyl)acetate
CID 171010563
ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate
CID 15892658
ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate
CID 134655507
methyl 2-[5-(1-ethylcyclopropyl)oxy-2-nitrophenyl]acetate
CID 177186106
2-nitro-5-(oxan-2-ylmethoxy)benzonitrile
CID 115501400
ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate
CID 134615202
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]acetate (CID 54214570) is ethyl 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]acetate is CCOC(=O)Cc1cc(OCC2CO2)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]acetate?
The InChIKey is PYGFMQPHOTZSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-2-18-13(15)6-9-5-10(19-7-11-8-20-11)3-4-12(9)14(16)17/h3-5,11H,2,6-8H2,1H3.
What are the key properties of ethyl 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]acetate?
ethyl 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]acetate has a molecular weight of 281.26 g/mol, XLogP of 1.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]acetate is sourced from PubChem (CID 54214570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).