ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate

C15H19NO9 — CID 23523591

IUPACethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate
SMILESCCOC(=O)COc1cc(CO)c([N+](=O)[O-])cc1OCC(=O)OCC
InChIInChI=1S/C15H19NO9/c1-3-22-14(18)8-24-12-5-10(7-17)11(16(20)21)6-13(12)25-9-15(19)23-4-2/h5-6,17H,3-4,7-9H2,1-2H3
InChIKeyNLMAJNOHQYSCFD-UHFFFAOYSA-N
MW357.32 g/mol
LogP0.97
Rot. Bonds10

About ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate

ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate (PubChem CID 23523591) has the molecular formula C15H19NO9 and a molecular weight of 357.32 g/mol. Its IUPAC name is ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate
PubChem CID23523591
Molecular FormulaC15H19NO9
Molecular Weight357.32 g/mol
Exact Mass357.11
IUPAC Nameethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate
SMILESCCOC(=O)COc1cc(CO)c([N+](=O)[O-])cc1OCC(=O)OCC
InChIInChI=1S/C15H19NO9/c1-3-22-14(18)8-24-12-5-10(7-17)11(16(20)21)6-13(12)25-9-15(19)23-4-2/h5-6,17H,3-4,7-9H2,1-2H3
InChIKeyNLMAJNOHQYSCFD-UHFFFAOYSA-N
XLogP0.97
TPSA134.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 23523593
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 43472951
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
ethyl 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetate
CID 45371599
2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide
CID 43311733
ethyl 2-(2-chloro-3-nitrophenoxy)acetate
CID 91997015
[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol
CID 3316930
[4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol
CID 43807940
[5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol
CID 139644749
(2,4,5-trinitrophenyl)methanol
CID 53422846
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate?
The IUPAC name of ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate (CID 23523591) is ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate is CCOC(=O)COc1cc(CO)c([N+](=O)[O-])cc1OCC(=O)OCC.
What is the InChIKey of ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate?
The InChIKey is NLMAJNOHQYSCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO9/c1-3-22-14(18)8-24-12-5-10(7-17)11(16(20)21)6-13(12)25-9-15(19)23-4-2/h5-6,17H,3-4,7-9H2,1-2H3.
What are the key properties of ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate?
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate has a molecular weight of 357.32 g/mol, XLogP of 0.97, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate is sourced from PubChem (CID 23523591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).