ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate

C12H12N2O5 — CID 134654158

IUPACethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate
SMILESCCOC(=O)Cc1c(C#N)cc([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H12N2O5/c1-3-19-12(15)6-10-8(7-13)4-9(14(16)17)5-11(10)18-2/h4-5H,3,6H2,1-2H3
InChIKeyGOMNXTQKYRPYGD-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.58
Rot. Bonds5

About ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate

ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate (PubChem CID 134654158) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate
PubChem CID134654158
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Nameethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate
SMILESCCOC(=O)Cc1c(C#N)cc([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H12N2O5/c1-3-19-12(15)6-10-8(7-13)4-9(14(16)17)5-11(10)18-2/h4-5H,3,6H2,1-2H3
InChIKeyGOMNXTQKYRPYGD-UHFFFAOYSA-N
XLogP1.58
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.58
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'}

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Related Compounds

ethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate
CID 134614711
ethyl 2-[3-cyano-2-(difluoromethyl)-5-nitrophenyl]acetate
CID 134654006
ethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate
CID 134632168
ethyl 2-(2-bromo-4-cyano-6-methoxyphenyl)acetate
CID 134652635
ethyl 2-[4-cyano-2-(hydroxymethyl)-6-methoxyphenyl]acetate
CID 134655167
ethyl 2-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate
CID 134654943
ethyl 2-[2-(bromomethyl)-6-cyano-4-methoxyphenyl]acetate
CID 134652910
ethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate
CID 134653770
ethyl 2-(4-cyano-2-hydroxy-6-methoxyphenyl)acetate
CID 134654711
ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate
CID 134655715
ethyl 2-[2-cyano-4-ethyl-6-(hydroxymethyl)phenyl]acetate
CID 134615004
ethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate
CID 134655313

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate (CID 134654158) is ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate is CCOC(=O)Cc1c(C#N)cc([N+](=O)[O-])cc1OC.
What is the InChIKey of ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate?
The InChIKey is GOMNXTQKYRPYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-3-19-12(15)6-10-8(7-13)4-9(14(16)17)5-11(10)18-2/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate?
ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate has a molecular weight of 264.24 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate is sourced from PubChem (CID 134654158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).