methyl 3-bromo-4-cyano-2-ethylbenzoate

C11H10BrNO2 — CID 131265914

IUPACmethyl 3-bromo-4-cyano-2-ethylbenzoate
SMILESCCc1c(C(=O)OC)ccc(C#N)c1Br
InChIInChI=1S/C11H10BrNO2/c1-3-8-9(11(14)15-2)5-4-7(6-13)10(8)12/h4-5H,3H2,1-2H3
InChIKeyCOASEBJDCVGNHR-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.67
Rot. Bonds2

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

methyl 3-bromo-4-cyano-2-ethylbenzoate (PubChem CID 131265914) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is methyl 3-bromo-4-cyano-2-ethylbenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-cyano-2-ethylbenzoate
PubChem CID131265914
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Namemethyl 3-bromo-4-cyano-2-ethylbenzoate
SMILESCCc1c(C(=O)OC)ccc(C#N)c1Br
InChIInChI=1S/C11H10BrNO2/c1-3-8-9(11(14)15-2)5-4-7(6-13)10(8)12/h4-5H,3H2,1-2H3
InChIKeyCOASEBJDCVGNHR-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

ethyl 3-bromo-4-cyano-2-ethylbenzoate
CID 134650254
methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate
CID 131466816
methyl 4-cyano-3-ethyl-2-sulfanylbenzoate
CID 134613515
methyl 4-cyano-2-ethyl-3-nitrobenzoate
CID 134613560
methyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate
CID 131340499
methyl 6-cyano-2,3-diethylbenzoate
CID 134613355
methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate
CID 134613772
methyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate
CID 131299469
methyl 2-cyano-3-ethyl-4-methoxybenzoate
CID 134614049
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
methyl 5-amino-2-bromo-3-cyanobenzoate
CID 170626203
methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate
CID 134646409

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-cyano-2-ethylbenzoate?
The IUPAC name of methyl 3-bromo-4-cyano-2-ethylbenzoate (CID 131265914) is methyl 3-bromo-4-cyano-2-ethylbenzoate.
What is the SMILES notation for methyl 3-bromo-4-cyano-2-ethylbenzoate?
The canonical SMILES for methyl 3-bromo-4-cyano-2-ethylbenzoate is CCc1c(C(=O)OC)ccc(C#N)c1Br.
What is the InChIKey of methyl 3-bromo-4-cyano-2-ethylbenzoate?
The InChIKey is COASEBJDCVGNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-3-8-9(11(14)15-2)5-4-7(6-13)10(8)12/h4-5H,3H2,1-2H3.
What are the key properties of methyl 3-bromo-4-cyano-2-ethylbenzoate?
methyl 3-bromo-4-cyano-2-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 3-bromo-4-cyano-2-ethylbenzoate is sourced from PubChem (CID 131265914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).