ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate

C11H9ClN2O4 — CID 113428002

IUPACethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H9ClN2O4/c1-2-18-11(15)9(6-13)8-4-3-7(14(16)17)5-10(8)12/h3-5,9H,2H2,1H3
InChIKeyCQMNHMFUOFWZFH-UHFFFAOYSA-N
MW268.66 g/mol
LogP2.42
Rot. Bonds4

About ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate

ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate (PubChem CID 113428002) has the molecular formula C11H9ClN2O4 and a molecular weight of 268.66 g/mol. Its IUPAC name is ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate
PubChem CID113428002
Molecular FormulaC11H9ClN2O4
Molecular Weight268.66 g/mol
Exact Mass268.03
IUPAC Nameethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H9ClN2O4/c1-2-18-11(15)9(6-13)8-4-3-7(14(16)17)5-10(8)12/h3-5,9H,2H2,1H3
InChIKeyCQMNHMFUOFWZFH-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
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-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate
CID 113427982
ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
ethyl 2-cyano-2-(2,3-dichlorophenyl)acetate
CID 19705040
ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate
CID 129405938
ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate
CID 11694968
ethyl 2-cyano-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)acetate
CID 68517141
ethyl 2-(2-chloro-4-nitrophenoxy)-2-fluoroacetate
CID 79356650
sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride
CID 173183011
ethyl 2-(2-bromo-3-chlorophenyl)-2-cyanoacetate
CID 134821921
ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate
CID 171866574
ethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate
CID 22016142

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate?
The IUPAC name of ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate (CID 113428002) is ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate.
What is the SMILES notation for ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate?
The canonical SMILES for ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate is CCOC(=O)C(C#N)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate?
The InChIKey is CQMNHMFUOFWZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O4/c1-2-18-11(15)9(6-13)8-4-3-7(14(16)17)5-10(8)12/h3-5,9H,2H2,1H3.
What are the key properties of ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate?
ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate has a molecular weight of 268.66 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate is sourced from PubChem (CID 113428002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).