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

C12H12BrNO2 — CID 134650290

IUPACethyl 6-bromo-3-cyano-2-ethylbenzoate
SMILESCCOC(=O)c1c(Br)ccc(C#N)c1CC
InChIInChI=1S/C12H12BrNO2/c1-3-9-8(7-14)5-6-10(13)11(9)12(15)16-4-2/h5-6H,3-4H2,1-2H3
InChIKeySZEWJFIDBJGSPN-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.06
Rot. Bonds3

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

ethyl 6-bromo-3-cyano-2-ethylbenzoate (PubChem CID 134650290) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is ethyl 6-bromo-3-cyano-2-ethylbenzoate.

Molecular Properties

Compound Nameethyl 6-bromo-3-cyano-2-ethylbenzoate
PubChem CID134650290
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Nameethyl 6-bromo-3-cyano-2-ethylbenzoate
SMILESCCOC(=O)c1c(Br)ccc(C#N)c1CC
InChIInChI=1S/C12H12BrNO2/c1-3-9-8(7-14)5-6-10(13)11(9)12(15)16-4-2/h5-6H,3-4H2,1-2H3
InChIKeySZEWJFIDBJGSPN-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 6-bromo-3-cyano-2-(hydroxymethyl)benzoate
CID 134650607
ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate
CID 134650125
ethyl 2-bromo-3-cyano-6-ethylbenzoate
CID 134650281
ethyl 3-bromo-4-cyano-2-ethylbenzoate
CID 134650254
ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate
CID 131504184
ethyl 2-(bromomethyl)-6-chloro-3-cyanobenzoate
CID 131474164
ethyl 6-cyano-3-fluoro-2-iodobenzoate
CID 131531974
ethyl 6-cyano-2,3-diiodobenzoate
CID 134644151
ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate
CID 134651208
ethyl 2-bromo-6-cyano-4-hydroxybenzoate
CID 121227782
ethyl 2-chloro-3-cyano-6-ethylbenzoate
CID 134650863
ethyl 2-(bromomethyl)-6-cyano-3-fluorobenzoate
CID 131603060

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-3-cyano-2-ethylbenzoate?
The IUPAC name of ethyl 6-bromo-3-cyano-2-ethylbenzoate (CID 134650290) is ethyl 6-bromo-3-cyano-2-ethylbenzoate.
What is the SMILES notation for ethyl 6-bromo-3-cyano-2-ethylbenzoate?
The canonical SMILES for ethyl 6-bromo-3-cyano-2-ethylbenzoate is CCOC(=O)c1c(Br)ccc(C#N)c1CC.
What is the InChIKey of ethyl 6-bromo-3-cyano-2-ethylbenzoate?
The InChIKey is SZEWJFIDBJGSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-3-9-8(7-14)5-6-10(13)11(9)12(15)16-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 6-bromo-3-cyano-2-ethylbenzoate?
ethyl 6-bromo-3-cyano-2-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 6-bromo-3-cyano-2-ethylbenzoate is sourced from PubChem (CID 134650290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).