ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate

C13H14BrNO2 — CID 134650671

IUPACethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate
SMILESCCOC(=O)c1c(C#N)cc(CBr)cc1CC
InChIInChI=1S/C13H14BrNO2/c1-3-10-5-9(7-14)6-11(8-15)12(10)13(16)17-4-2/h5-6H,3-4,7H2,1-2H3
InChIKeyHMKVGYFHEFORDJ-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.19
Rot. Bonds4

About ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate

ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate (PubChem CID 134650671) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate.

Molecular Properties

Compound Nameethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate
PubChem CID134650671
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Nameethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate
SMILESCCOC(=O)c1c(C#N)cc(CBr)cc1CC
InChIInChI=1S/C13H14BrNO2/c1-3-10-5-9(7-14)6-11(8-15)12(10)13(16)17-4-2/h5-6H,3-4,7H2,1-2H3
InChIKeyHMKVGYFHEFORDJ-UHFFFAOYSA-N
XLogP3.19
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate
CID 134650659
ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate
CID 131459516
ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate
CID 131281418
ethyl 2,4,6-triethylbenzoate
CID 12702183
ethyl 2-bromo-3-cyano-6-ethylbenzoate
CID 134650281
ethyl 4-cyano-2,6-diethylbenzoate
CID 134614516
ethyl 2-[5-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134653005
ethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate
CID 131611889
ethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650959
ethyl 2-bromo-6-cyano-4-hydroxybenzoate
CID 121227782
methyl 2-cyano-6-ethyl-4-methylbenzoate
CID 134613889
ethyl 4-cyano-2-ethyl-6-methylbenzoate
CID 134614454

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate?
The IUPAC name of ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate (CID 134650671) is ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate.
What is the SMILES notation for ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate?
The canonical SMILES for ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate is CCOC(=O)c1c(C#N)cc(CBr)cc1CC.
What is the InChIKey of ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate?
The InChIKey is HMKVGYFHEFORDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-3-10-5-9(7-14)6-11(8-15)12(10)13(16)17-4-2/h5-6H,3-4,7H2,1-2H3.
What are the key properties of ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate?
ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate has a molecular weight of 296.16 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate is sourced from PubChem (CID 134650671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).