methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate

C12H12N2O4 — CID 134613987

IUPACmethyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate
SMILESCCc1ccc(CC(=O)OC)c(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4/c1-3-8-4-5-9(6-11(15)18-2)10(7-13)12(8)14(16)17/h4-5H,3,6H2,1-2H3
InChIKeyDLFOKNCDXBIHRH-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.74
Rot. Bonds4

About methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate

methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate (PubChem CID 134613987) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate
PubChem CID134613987
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Namemethyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate
SMILESCCc1ccc(CC(=O)OC)c(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4/c1-3-8-4-5-9(6-11(15)18-2)10(7-13)12(8)14(16)17/h4-5H,3,6H2,1-2H3
InChIKeyDLFOKNCDXBIHRH-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
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

methyl 2-(4-bromo-2-cyano-3-nitrophenyl)acetate
CID 134635217
methyl 2-(3-chloro-4-cyano-2-nitrophenyl)acetate
CID 171029950
methyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate
CID 134634924
methyl 2-(3-bromo-2-cyano-4-ethylphenyl)acetate
CID 134613828
ethyl 2-(4-chloro-3-cyano-2-nitrophenyl)acetate
CID 134653348
ethyl 2-(3-cyano-4-fluoro-2-nitrophenyl)acetate
CID 134653632
methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate
CID 134614121
methyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate
CID 134614048
methyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate
CID 134614082
methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate
CID 134613771
methyl 2-(3,4-dibromo-2-nitrophenyl)acetate
CID 171022761
methyl 2-(5-chloro-2-cyano-3-nitrophenyl)acetate
CID 171029961

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate?
The IUPAC name of methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate (CID 134613987) is methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate is CCc1ccc(CC(=O)OC)c(C#N)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate?
The InChIKey is DLFOKNCDXBIHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-3-8-4-5-9(6-11(15)18-2)10(7-13)12(8)14(16)17/h4-5H,3,6H2,1-2H3.
What are the key properties of methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate?
methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate has a molecular weight of 248.24 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate is sourced from PubChem (CID 134613987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).