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

C12H12N2O4 — CID 134632168

IUPACethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])cc(C)c1C#N
InChIInChI=1S/C12H12N2O4/c1-3-18-12(15)6-9-5-10(14(16)17)4-8(2)11(9)7-13/h4-5H,3,6H2,1-2H3
InChIKeyDHRIOIPLLPRXIA-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.88
Rot. Bonds4

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

ethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate (PubChem CID 134632168) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is ethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate
PubChem CID134632168
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Nameethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])cc(C)c1C#N
InChIInChI=1S/C12H12N2O4/c1-3-18-12(15)6-9-5-10(14(16)17)4-8(2)11(9)7-13/h4-5H,3,6H2,1-2H3
InChIKeyDHRIOIPLLPRXIA-UHFFFAOYSA-N
XLogP1.88
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.88
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-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate
CID 134654943
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-(3-cyano-2-ethyl-5-nitrophenyl)acetate
CID 134614711
ethyl 2-[3-cyano-2-(difluoromethyl)-5-nitrophenyl]acetate
CID 134654006
ethyl 2-[2-(bromomethyl)-3-methyl-5-nitrophenyl]acetate
CID 171018119
2-cyano-3-methyl-5-nitrobenzamide
CID 171028348
ethyl 2-(2,3-difluoro-5-nitrophenyl)acetate
CID 121228590
ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate
CID 134654158
ethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate
CID 134650752
ethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate
CID 171028477
methyl 2-cyano-3-methyl-5-nitrobenzoate
CID 134648110

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate (CID 134632168) is ethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate is CCOC(=O)Cc1cc([N+](=O)[O-])cc(C)c1C#N.
What is the InChIKey of ethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate?
The InChIKey is DHRIOIPLLPRXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-3-18-12(15)6-9-5-10(14(16)17)4-8(2)11(9)7-13/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate?
ethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate has a molecular weight of 248.24 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate is sourced from PubChem (CID 134632168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).