methyl 2-bromo-4-cyano-6-ethylbenzoate

C11H10BrNO2 — CID 131265909

IUPACmethyl 2-bromo-4-cyano-6-ethylbenzoate
SMILESCCc1cc(C#N)cc(Br)c1C(=O)OC
InChIInChI=1S/C11H10BrNO2/c1-3-8-4-7(6-13)5-9(12)10(8)11(14)15-2/h4-5H,3H2,1-2H3
InChIKeyIIQKHYYGWHUFDE-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.67
Rot. Bonds2

About methyl 2-bromo-4-cyano-6-ethylbenzoate

methyl 2-bromo-4-cyano-6-ethylbenzoate (PubChem CID 131265909) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is methyl 2-bromo-4-cyano-6-ethylbenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-cyano-6-ethylbenzoate
PubChem CID131265909
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Namemethyl 2-bromo-4-cyano-6-ethylbenzoate
SMILESCCc1cc(C#N)cc(Br)c1C(=O)OC
InChIInChI=1S/C11H10BrNO2/c1-3-8-4-7(6-13)5-9(12)10(8)11(14)15-2/h4-5H,3H2,1-2H3
InChIKeyIIQKHYYGWHUFDE-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-cyano-2-ethyl-6-sulfanylbenzoate
CID 134613537
methyl 2-bromo-4-cyano-6-sulfanylbenzoate
CID 131010136
ethyl 4-cyano-2,6-diethylbenzoate
CID 134614516
methyl 2-(chloromethyl)-4-cyano-6-methoxybenzoate
CID 131374939
methyl 2-(bromomethyl)-4-cyano-6-sulfanylbenzoate
CID 134646008
methyl 2,3-dibromo-5-cyanobenzoate
CID 130775471
ethyl 2-bromo-4-cyano-6-methylbenzoate
CID 131571925
methyl 2-cyano-6-ethyl-4-methylbenzoate
CID 134613889
2-(3-bromo-5-cyano-2-methoxyphenyl)acetic acid
CID 91902746
ethyl 4-cyano-2-ethyl-6-methylbenzoate
CID 134614454
methyl 3-bromo-5-cyano-2-iodobenzoate
CID 121227845
methyl 2-(5-cyano-2,3-diethylphenyl)acetate
CID 134613444

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-cyano-6-ethylbenzoate?
The IUPAC name of methyl 2-bromo-4-cyano-6-ethylbenzoate (CID 131265909) is methyl 2-bromo-4-cyano-6-ethylbenzoate.
What is the SMILES notation for methyl 2-bromo-4-cyano-6-ethylbenzoate?
The canonical SMILES for methyl 2-bromo-4-cyano-6-ethylbenzoate is CCc1cc(C#N)cc(Br)c1C(=O)OC.
What is the InChIKey of methyl 2-bromo-4-cyano-6-ethylbenzoate?
The InChIKey is IIQKHYYGWHUFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-3-8-4-7(6-13)5-9(12)10(8)11(14)15-2/h4-5H,3H2,1-2H3.
What are the key properties of methyl 2-bromo-4-cyano-6-ethylbenzoate?
methyl 2-bromo-4-cyano-6-ethylbenzoate has a molecular weight of 268.11 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-cyano-6-ethylbenzoate is sourced from PubChem (CID 131265909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).