ethyl 2-bromo-4-cyano-6-methylbenzoate

C11H10BrNO2 — CID 131571925

IUPACethyl 2-bromo-4-cyano-6-methylbenzoate
SMILESCCOC(=O)c1c(C)cc(C#N)cc1Br
InChIInChI=1S/C11H10BrNO2/c1-3-15-11(14)10-7(2)4-8(6-13)5-9(10)12/h4-5H,3H2,1-2H3
InChIKeyXUQASXNXEIYTSQ-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.81
Rot. Bonds2

About ethyl 2-bromo-4-cyano-6-methylbenzoate

ethyl 2-bromo-4-cyano-6-methylbenzoate (PubChem CID 131571925) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is ethyl 2-bromo-4-cyano-6-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-bromo-4-cyano-6-methylbenzoate
PubChem CID131571925
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Nameethyl 2-bromo-4-cyano-6-methylbenzoate
SMILESCCOC(=O)c1c(C)cc(C#N)cc1Br
InChIInChI=1S/C11H10BrNO2/c1-3-15-11(14)10-7(2)4-8(6-13)5-9(10)12/h4-5H,3H2,1-2H3
InChIKeyXUQASXNXEIYTSQ-UHFFFAOYSA-N
XLogP2.81
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
ethyl 4-cyano-2-ethyl-6-methylbenzoate
CID 134614454
ethyl 4-cyano-2,6-diethylbenzoate
CID 134614516
ethyl 2-bromo-6-cyano-4-hydroxybenzoate
CID 121227782
ethyl 2-bromo-4-chloro-6-cyanobenzoate
CID 131580896
ethyl 2-bromo-6-cyano-4-sulfanylbenzoate
CID 134650320
methyl 2-bromo-4-cyano-6-ethylbenzoate
CID 131265909
ethyl 3-bromo-5-cyano-2-nitrobenzoate
CID 134650501
ethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate
CID 134650513
ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate
CID 131281418
ethyl 2-bromo-6-cyano-4-formylbenzoate
CID 121227738
ethyl 2,6-dibromo-4-chlorobenzoate
CID 171033804

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-cyano-6-methylbenzoate?
The IUPAC name of ethyl 2-bromo-4-cyano-6-methylbenzoate (CID 131571925) is ethyl 2-bromo-4-cyano-6-methylbenzoate.
What is the SMILES notation for ethyl 2-bromo-4-cyano-6-methylbenzoate?
The canonical SMILES for ethyl 2-bromo-4-cyano-6-methylbenzoate is CCOC(=O)c1c(C)cc(C#N)cc1Br.
What is the InChIKey of ethyl 2-bromo-4-cyano-6-methylbenzoate?
The InChIKey is XUQASXNXEIYTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-3-15-11(14)10-7(2)4-8(6-13)5-9(10)12/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2-bromo-4-cyano-6-methylbenzoate?
ethyl 2-bromo-4-cyano-6-methylbenzoate has a molecular weight of 268.11 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-cyano-6-methylbenzoate is sourced from PubChem (CID 131571925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).