ethyl 2-bromo-3-cyano-6-ethylbenzoate

C12H12BrNO2 — CID 134650281

IUPACethyl 2-bromo-3-cyano-6-ethylbenzoate
SMILESCCOC(=O)c1c(CC)ccc(C#N)c1Br
InChIInChI=1S/C12H12BrNO2/c1-3-8-5-6-9(7-14)11(13)10(8)12(15)16-4-2/h5-6H,3-4H2,1-2H3
InChIKeyALNNQTAOKGEFDT-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.06
Rot. Bonds3

About ethyl 2-bromo-3-cyano-6-ethylbenzoate

ethyl 2-bromo-3-cyano-6-ethylbenzoate (PubChem CID 134650281) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is ethyl 2-bromo-3-cyano-6-ethylbenzoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-cyano-6-ethylbenzoate
PubChem CID134650281
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Nameethyl 2-bromo-3-cyano-6-ethylbenzoate
SMILESCCOC(=O)c1c(CC)ccc(C#N)c1Br
InChIInChI=1S/C12H12BrNO2/c1-3-8-5-6-9(7-14)11(13)10(8)12(15)16-4-2/h5-6H,3-4H2,1-2H3
InChIKeyALNNQTAOKGEFDT-UHFFFAOYSA-N
XLogP3.06
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-chloro-3-cyano-6-ethylbenzoate
CID 134650863
ethyl 3-bromo-4-cyano-2-ethylbenzoate
CID 134650254
ethyl 6-bromo-3-cyano-2-ethylbenzoate
CID 134650290
ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate
CID 134651208
ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate
CID 134614909
ethyl 2-cyano-6-ethyl-3-methoxybenzoate
CID 134614907
ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate
CID 134652473
ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate
CID 134650607
ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate
CID 134644813
ethyl 4-bromo-3-cyano-5-ethylbenzoate
CID 134650263
ethyl 2-chloro-3-cyano-6-(hydroxymethyl)benzoate
CID 134650941
ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate
CID 134650671

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-cyano-6-ethylbenzoate?
The IUPAC name of ethyl 2-bromo-3-cyano-6-ethylbenzoate (CID 134650281) is ethyl 2-bromo-3-cyano-6-ethylbenzoate.
What is the SMILES notation for ethyl 2-bromo-3-cyano-6-ethylbenzoate?
The canonical SMILES for ethyl 2-bromo-3-cyano-6-ethylbenzoate is CCOC(=O)c1c(CC)ccc(C#N)c1Br.
What is the InChIKey of ethyl 2-bromo-3-cyano-6-ethylbenzoate?
The InChIKey is ALNNQTAOKGEFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-3-8-5-6-9(7-14)11(13)10(8)12(15)16-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 2-bromo-3-cyano-6-ethylbenzoate?
ethyl 2-bromo-3-cyano-6-ethylbenzoate has a molecular weight of 282.14 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-cyano-6-ethylbenzoate is sourced from PubChem (CID 134650281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).