ethyl 2-(2-bromo-3-chlorophenyl)-2-cyanoacetate

C11H9BrClNO2 — CID 134821921

IUPACethyl 2-(2-bromo-3-chlorophenyl)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1cccc(Cl)c1Br
InChIInChI=1S/C11H9BrClNO2/c1-2-16-11(15)8(6-14)7-4-3-5-9(13)10(7)12/h3-5,8H,2H2,1H3
InChIKeyKVSLDYXHOHYVKG-UHFFFAOYSA-N
MW302.56 g/mol
LogP3.27
Rot. Bonds3

About ethyl 2-(2-bromo-3-chlorophenyl)-2-cyanoacetate

ethyl 2-(2-bromo-3-chlorophenyl)-2-cyanoacetate (PubChem CID 134821921) has the molecular formula C11H9BrClNO2 and a molecular weight of 302.56 g/mol. Its IUPAC name is ethyl 2-(2-bromo-3-chlorophenyl)-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-3-chlorophenyl)-2-cyanoacetate
PubChem CID134821921
Molecular FormulaC11H9BrClNO2
Molecular Weight302.56 g/mol
Exact Mass300.95
IUPAC Nameethyl 2-(2-bromo-3-chlorophenyl)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1cccc(Cl)c1Br
InChIInChI=1S/C11H9BrClNO2/c1-2-16-11(15)8(6-14)7-4-3-5-9(13)10(7)12/h3-5,8H,2H2,1H3
InChIKeyKVSLDYXHOHYVKG-UHFFFAOYSA-N
XLogP3.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.56
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
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ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
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ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate
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[(S)-(2-chlorophenyl)-cyanomethyl] ethyl carbonate
CID 11658765
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
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ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-3-chlorophenyl)-2-cyanoacetate?
The IUPAC name of ethyl 2-(2-bromo-3-chlorophenyl)-2-cyanoacetate (CID 134821921) is ethyl 2-(2-bromo-3-chlorophenyl)-2-cyanoacetate.
What is the SMILES notation for ethyl 2-(2-bromo-3-chlorophenyl)-2-cyanoacetate?
The canonical SMILES for ethyl 2-(2-bromo-3-chlorophenyl)-2-cyanoacetate is CCOC(=O)C(C#N)c1cccc(Cl)c1Br.
What is the InChIKey of ethyl 2-(2-bromo-3-chlorophenyl)-2-cyanoacetate?
The InChIKey is KVSLDYXHOHYVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClNO2/c1-2-16-11(15)8(6-14)7-4-3-5-9(13)10(7)12/h3-5,8H,2H2,1H3.
What are the key properties of ethyl 2-(2-bromo-3-chlorophenyl)-2-cyanoacetate?
ethyl 2-(2-bromo-3-chlorophenyl)-2-cyanoacetate has a molecular weight of 302.56 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-3-chlorophenyl)-2-cyanoacetate is sourced from PubChem (CID 134821921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).