ethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate

C13H14N2O4 — CID 134614711

IUPACethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])cc(C#N)c1CC
InChIInChI=1S/C13H14N2O4/c1-3-12-9(7-13(16)19-4-2)5-11(15(17)18)6-10(12)8-14/h5-6H,3-4,7H2,1-2H3
InChIKeyPCMBMQWMRUOXAL-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.13
Rot. Bonds5

About ethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate

ethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate (PubChem CID 134614711) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is ethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate
PubChem CID134614711
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Nameethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])cc(C#N)c1CC
InChIInChI=1S/C13H14N2O4/c1-3-12-9(7-13(16)19-4-2)5-11(15(17)18)6-10(12)8-14/h5-6H,3-4,7H2,1-2H3
InChIKeyPCMBMQWMRUOXAL-UHFFFAOYSA-N
XLogP2.13
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-cyano-6-methoxy-4-nitrophenyl)acetate
CID 134654158
ethyl 2-[3-cyano-2-(difluoromethyl)-5-nitrophenyl]acetate
CID 134654006
ethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate
CID 134632168
ethyl 2-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate
CID 134654943
ethyl 2-[2-(bromomethyl)-3-methyl-5-nitrophenyl]acetate
CID 171018119
ethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate
CID 134654251
ethyl 2-[2-cyano-5-nitro-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654029
ethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate
CID 134653770
ethyl 2-[2-cyano-4-ethyl-6-(hydroxymethyl)phenyl]acetate
CID 134615004
ethyl 2-(2-cyano-6-ethyl-4-iodophenyl)acetate
CID 134614895
ethyl 2-(2,3-difluoro-5-nitrophenyl)acetate
CID 121228590
ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate
CID 134655507

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate (CID 134614711) is ethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate is CCOC(=O)Cc1cc([N+](=O)[O-])cc(C#N)c1CC.
What is the InChIKey of ethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate?
The InChIKey is PCMBMQWMRUOXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-3-12-9(7-13(16)19-4-2)5-11(15(17)18)6-10(12)8-14/h5-6H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate?
ethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate has a molecular weight of 262.26 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate is sourced from PubChem (CID 134614711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).