ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate

C11H13NO6 — CID 43472951

IUPACethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
SMILESCCOC(=O)COc1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C11H13NO6/c1-2-17-11(14)7-18-10-4-3-9(12(15)16)5-8(10)6-13/h3-5,13H,2,6-7H2,1H3
InChIKeyHVVPHRGDGXSXRU-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.03
Rot. Bonds6

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

ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate (PubChem CID 43472951) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
PubChem CID43472951
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Nameethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
SMILESCCOC(=O)COc1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C11H13NO6/c1-2-17-11(14)7-18-10-4-3-9(12(15)16)5-8(10)6-13/h3-5,13H,2,6-7H2,1H3
InChIKeyHVVPHRGDGXSXRU-UHFFFAOYSA-N
XLogP1.03
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.03
H-Bond Donors ≤ 51
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'}

Analyze ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 43472920
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-methylacetamide
CID 43472899
[2-(3-ethoxypropoxy)-5-nitrophenyl]methanol
CID 65175373
2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-propylacetamide
CID 43472891
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 23523591
N-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 61485850
[2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol
CID 61029024
[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methanol
CID 43472911
[2-(2-fluoroethoxy)-5-nitrophenyl]methanol
CID 80695743

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate?
The IUPAC name of ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate (CID 43472951) is ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate is CCOC(=O)COc1ccc([N+](=O)[O-])cc1CO.
What is the InChIKey of ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate?
The InChIKey is HVVPHRGDGXSXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c1-2-17-11(14)7-18-10-4-3-9(12(15)16)5-8(10)6-13/h3-5,13H,2,6-7H2,1H3.
What are the key properties of ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate?
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate has a molecular weight of 255.23 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate is sourced from PubChem (CID 43472951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).