ethyl 3-bromo-4-cyano-2-ethylbenzoate

C12H12BrNO2 — CID 134650254

IUPACethyl 3-bromo-4-cyano-2-ethylbenzoate
SMILESCCOC(=O)c1ccc(C#N)c(Br)c1CC
InChIInChI=1S/C12H12BrNO2/c1-3-9-10(12(15)16-4-2)6-5-8(7-14)11(9)13/h5-6H,3-4H2,1-2H3
InChIKeyYGSQGTVCRHEYGB-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.06
Rot. Bonds3

About ethyl 3-bromo-4-cyano-2-ethylbenzoate

ethyl 3-bromo-4-cyano-2-ethylbenzoate (PubChem CID 134650254) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is ethyl 3-bromo-4-cyano-2-ethylbenzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-cyano-2-ethylbenzoate
PubChem CID134650254
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Nameethyl 3-bromo-4-cyano-2-ethylbenzoate
SMILESCCOC(=O)c1ccc(C#N)c(Br)c1CC
InChIInChI=1S/C12H12BrNO2/c1-3-9-10(12(15)16-4-2)6-5-8(7-14)11(9)13/h5-6H,3-4H2,1-2H3
InChIKeyYGSQGTVCRHEYGB-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

methyl 3-bromo-4-cyano-2-ethylbenzoate
CID 131265914
ethyl 2-bromo-3-cyano-6-ethylbenzoate
CID 134650281
ethyl 6-bromo-3-cyano-2-ethylbenzoate
CID 134650290
ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate
CID 134650269
ethyl 3-chloro-4-cyano-2-(hydroxymethyl)benzoate
CID 134650952
ethyl 4-cyano-2,3-dihydroxybenzoate
CID 131533373
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
ethyl 2,3-dichloro-4-cyanobenzoate
CID 134651473
ethyl 4-cyano-2-hydroxy-3-methylbenzoate
CID 131505282
ethyl 4-bromo-3-cyano-5-ethylbenzoate
CID 134650263
ethyl 2-bromo-4-cyano-5-ethylbenzoate
CID 134650283
ethyl 4-cyano-3-hydroxy-2-iodobenzoate
CID 131475258

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-cyano-2-ethylbenzoate?
The IUPAC name of ethyl 3-bromo-4-cyano-2-ethylbenzoate (CID 134650254) is ethyl 3-bromo-4-cyano-2-ethylbenzoate.
What is the SMILES notation for ethyl 3-bromo-4-cyano-2-ethylbenzoate?
The canonical SMILES for ethyl 3-bromo-4-cyano-2-ethylbenzoate is CCOC(=O)c1ccc(C#N)c(Br)c1CC.
What is the InChIKey of ethyl 3-bromo-4-cyano-2-ethylbenzoate?
The InChIKey is YGSQGTVCRHEYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-3-9-10(12(15)16-4-2)6-5-8(7-14)11(9)13/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 3-bromo-4-cyano-2-ethylbenzoate?
ethyl 3-bromo-4-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 3-bromo-4-cyano-2-ethylbenzoate is sourced from PubChem (CID 134650254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).