ethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate

C12H12N2O5 — CID 134654251

IUPACethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)cc([N+](=O)[O-])c1CO
InChIInChI=1S/C12H12N2O5/c1-2-19-12(16)5-9-3-8(6-13)4-11(14(17)18)10(9)7-15/h3-4,15H,2,5,7H2,1H3
InChIKeyOQZLNURTFFOSJA-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.06
Rot. Bonds5

About ethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate

ethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate (PubChem CID 134654251) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is ethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate
PubChem CID134654251
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Nameethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)cc([N+](=O)[O-])c1CO
InChIInChI=1S/C12H12N2O5/c1-2-19-12(16)5-9-3-8(6-13)4-11(14(17)18)10(9)7-15/h3-4,15H,2,5,7H2,1H3
InChIKeyOQZLNURTFFOSJA-UHFFFAOYSA-N
XLogP1.06
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.06
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'}

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Related Compounds

ethyl 2-(5-cyano-2-formyl-3-nitrophenyl)acetate
CID 134654295
methyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate
CID 134634345
ethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate
CID 134614711
ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate
CID 134655507
ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate
CID 134614787
ethyl 2-(2-chloro-4-cyano-5-nitrophenyl)acetate
CID 134653313
ethyl 2-[2-bromo-4-cyano-6-(hydroxymethyl)phenyl]acetate
CID 134638880
ethyl 2-[2-cyano-6-nitro-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655620
methyl 2-(2-chloro-5-cyano-3-nitrophenyl)acetate
CID 171029943
ethyl 2-[4-cyano-2-(hydroxymethyl)-6-methoxyphenyl]acetate
CID 134655167
ethyl 2-(5-cyano-2-formyl-4-nitrophenyl)acetate
CID 134654300
ethyl 2-[2-(aminomethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134655045

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate?
The IUPAC name of ethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate (CID 134654251) is ethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate.
What is the SMILES notation for ethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate?
The canonical SMILES for ethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate is CCOC(=O)Cc1cc(C#N)cc([N+](=O)[O-])c1CO.
What is the InChIKey of ethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate?
The InChIKey is OQZLNURTFFOSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-2-19-12(16)5-9-3-8(6-13)4-11(14(17)18)10(9)7-15/h3-4,15H,2,5,7H2,1H3.
What are the key properties of ethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate?
ethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate has a molecular weight of 264.24 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate is sourced from PubChem (CID 134654251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).