ethyl 4-bromo-3-cyano-5-ethylbenzoate

C12H12BrNO2 — CID 134650263

IUPACethyl 4-bromo-3-cyano-5-ethylbenzoate
SMILESCCOC(=O)c1cc(C#N)c(Br)c(CC)c1
InChIInChI=1S/C12H12BrNO2/c1-3-8-5-9(12(15)16-4-2)6-10(7-14)11(8)13/h5-6H,3-4H2,1-2H3
InChIKeyIXSTUBACWWBDON-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.06
Rot. Bonds3

About ethyl 4-bromo-3-cyano-5-ethylbenzoate

ethyl 4-bromo-3-cyano-5-ethylbenzoate (PubChem CID 134650263) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is ethyl 4-bromo-3-cyano-5-ethylbenzoate.

Molecular Properties

Compound Nameethyl 4-bromo-3-cyano-5-ethylbenzoate
PubChem CID134650263
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Nameethyl 4-bromo-3-cyano-5-ethylbenzoate
SMILESCCOC(=O)c1cc(C#N)c(Br)c(CC)c1
InChIInChI=1S/C12H12BrNO2/c1-3-8-5-9(12(15)16-4-2)6-10(7-14)11(8)13/h5-6H,3-4H2,1-2H3
InChIKeyIXSTUBACWWBDON-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 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate
CID 134642218
ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate
CID 131265762
ethyl 2-bromo-4-cyano-5-ethylbenzoate
CID 134650283
ethyl 2-bromo-3-cyano-6-ethylbenzoate
CID 134650281
ethyl 3-cyano-4,5-diiodobenzoate
CID 134643667
ethyl 3-bromo-4-cyano-2-ethylbenzoate
CID 134650254
ethyl 3-cyano-4-ethyl-5-formylbenzoate
CID 134614659
ethyl 4-bromo-3,5-dihydroxybenzoate
CID 57419684
ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate
CID 134650246
ethyl 2-bromo-6-cyano-4-hydroxybenzoate
CID 121227782
ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate
CID 134652496
ethyl 3-cyano-4-hydroxy-5-methoxybenzoate
CID 134644106

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-cyano-5-ethylbenzoate?
The IUPAC name of ethyl 4-bromo-3-cyano-5-ethylbenzoate (CID 134650263) is ethyl 4-bromo-3-cyano-5-ethylbenzoate.
What is the SMILES notation for ethyl 4-bromo-3-cyano-5-ethylbenzoate?
The canonical SMILES for ethyl 4-bromo-3-cyano-5-ethylbenzoate is CCOC(=O)c1cc(C#N)c(Br)c(CC)c1.
What is the InChIKey of ethyl 4-bromo-3-cyano-5-ethylbenzoate?
The InChIKey is IXSTUBACWWBDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-3-8-5-9(12(15)16-4-2)6-10(7-14)11(8)13/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 4-bromo-3-cyano-5-ethylbenzoate?
ethyl 4-bromo-3-cyano-5-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 4-bromo-3-cyano-5-ethylbenzoate is sourced from PubChem (CID 134650263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).