ethyl 2-(5-cyano-2-formyl-4-nitrophenyl)acetate

C12H10N2O5 — CID 134654300

IUPACethyl 2-(5-cyano-2-formyl-4-nitrophenyl)acetate
SMILESCCOC(=O)Cc1cc(C#N)c([N+](=O)[O-])cc1C=O
InChIInChI=1S/C12H10N2O5/c1-2-19-12(16)5-8-3-9(6-13)11(14(17)18)4-10(8)7-15/h3-4,7H,2,5H2,1H3
InChIKeyOLFRRAXGTGFUEA-UHFFFAOYSA-N
MW262.22 g/mol
LogP1.38
Rot. Bonds5

About ethyl 2-(5-cyano-2-formyl-4-nitrophenyl)acetate

ethyl 2-(5-cyano-2-formyl-4-nitrophenyl)acetate (PubChem CID 134654300) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is ethyl 2-(5-cyano-2-formyl-4-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-cyano-2-formyl-4-nitrophenyl)acetate
PubChem CID134654300
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Nameethyl 2-(5-cyano-2-formyl-4-nitrophenyl)acetate
SMILESCCOC(=O)Cc1cc(C#N)c([N+](=O)[O-])cc1C=O
InChIInChI=1S/C12H10N2O5/c1-2-19-12(16)5-8-3-9(6-13)11(14(17)18)4-10(8)7-15/h3-4,7H,2,5H2,1H3
InChIKeyOLFRRAXGTGFUEA-UHFFFAOYSA-N
XLogP1.38
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate
CID 171024460
ethyl 2-(2-chloro-4-cyano-5-nitrophenyl)acetate
CID 134653313
ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate
CID 134655507
ethyl 2-(5-cyano-2-formyl-3-nitrophenyl)acetate
CID 134654295
ethyl 2-(5-formyl-4-methyl-2-nitrophenyl)acetate
CID 171010563
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate
CID 134653807
ethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate
CID 171011263
ethyl 2-[2-cyano-4-(difluoromethyl)-5-nitrophenyl]acetate
CID 134653703
methyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate
CID 134634124
ethyl 2-(4-chloro-2-cyano-6-formylphenyl)acetate
CID 134652623
ethyl 2-[4-cyano-2-(difluoromethyl)-5-formylphenyl]acetate
CID 134654019
ethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate
CID 134654251

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-cyano-2-formyl-4-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(5-cyano-2-formyl-4-nitrophenyl)acetate (CID 134654300) is ethyl 2-(5-cyano-2-formyl-4-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(5-cyano-2-formyl-4-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(5-cyano-2-formyl-4-nitrophenyl)acetate is CCOC(=O)Cc1cc(C#N)c([N+](=O)[O-])cc1C=O.
What is the InChIKey of ethyl 2-(5-cyano-2-formyl-4-nitrophenyl)acetate?
The InChIKey is OLFRRAXGTGFUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c1-2-19-12(16)5-8-3-9(6-13)11(14(17)18)4-10(8)7-15/h3-4,7H,2,5H2,1H3.
What are the key properties of ethyl 2-(5-cyano-2-formyl-4-nitrophenyl)acetate?
ethyl 2-(5-cyano-2-formyl-4-nitrophenyl)acetate has a molecular weight of 262.22 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-cyano-2-formyl-4-nitrophenyl)acetate is sourced from PubChem (CID 134654300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).