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

C11H9ClN2O4 — CID 134653348

IUPACethyl 2-(4-chloro-3-cyano-2-nitrophenyl)acetate
SMILESCCOC(=O)Cc1ccc(Cl)c(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN2O4/c1-2-18-10(15)5-7-3-4-9(12)8(6-13)11(7)14(16)17/h3-4H,2,5H2,1H3
InChIKeyVKGFORAIKHZOOC-UHFFFAOYSA-N
MW268.66 g/mol
LogP2.23
Rot. Bonds4

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

ethyl 2-(4-chloro-3-cyano-2-nitrophenyl)acetate (PubChem CID 134653348) has the molecular formula C11H9ClN2O4 and a molecular weight of 268.66 g/mol. Its IUPAC name is ethyl 2-(4-chloro-3-cyano-2-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-3-cyano-2-nitrophenyl)acetate
PubChem CID134653348
Molecular FormulaC11H9ClN2O4
Molecular Weight268.66 g/mol
Exact Mass268.03
IUPAC Nameethyl 2-(4-chloro-3-cyano-2-nitrophenyl)acetate
SMILESCCOC(=O)Cc1ccc(Cl)c(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN2O4/c1-2-18-10(15)5-7-3-4-9(12)8(6-13)11(7)14(16)17/h3-4H,2,5H2,1H3
InChIKeyVKGFORAIKHZOOC-UHFFFAOYSA-N
XLogP2.23
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.66
LogP ≤ 52.23
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-cyano-4-fluoro-2-nitrophenyl)acetate
CID 134653632
ethyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate
CID 134652681
methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate
CID 134613987
ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate
CID 134615165
ethyl 2-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate
CID 134654800
ethyl 2-(2-chloro-4-cyano-5-nitrophenyl)acetate
CID 134653313
ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate
CID 134653059
ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134653354
ethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate
CID 134632168
ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650951
ethyl 2-(2-amino-6-chloro-3-nitrophenyl)acetate
CID 171021881
ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate
CID 134650182

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-3-cyano-2-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(4-chloro-3-cyano-2-nitrophenyl)acetate (CID 134653348) is ethyl 2-(4-chloro-3-cyano-2-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(4-chloro-3-cyano-2-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(4-chloro-3-cyano-2-nitrophenyl)acetate is CCOC(=O)Cc1ccc(Cl)c(C#N)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(4-chloro-3-cyano-2-nitrophenyl)acetate?
The InChIKey is VKGFORAIKHZOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O4/c1-2-18-10(15)5-7-3-4-9(12)8(6-13)11(7)14(16)17/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(4-chloro-3-cyano-2-nitrophenyl)acetate?
ethyl 2-(4-chloro-3-cyano-2-nitrophenyl)acetate has a molecular weight of 268.66 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-3-cyano-2-nitrophenyl)acetate is sourced from PubChem (CID 134653348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).