ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate

C12H12BrNO2 — CID 131504184

IUPACethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate
SMILESCCOC(=O)c1c(C)ccc(C#N)c1CBr
InChIInChI=1S/C12H12BrNO2/c1-3-16-12(15)11-8(2)4-5-9(7-14)10(11)6-13/h4-5H,3,6H2,1-2H3
InChIKeyURIDGYPCFYFMLJ-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.94
Rot. Bonds3

About ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate

ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate (PubChem CID 131504184) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate
PubChem CID131504184
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Nameethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate
SMILESCCOC(=O)c1c(C)ccc(C#N)c1CBr
InChIInChI=1S/C12H12BrNO2/c1-3-16-12(15)11-8(2)4-5-9(7-14)10(11)6-13/h4-5H,3,6H2,1-2H3
InChIKeyURIDGYPCFYFMLJ-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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 2-(bromomethyl)-6-chloro-3-cyanobenzoate
CID 131474164
ethyl 2-(bromomethyl)-6-cyano-3-fluorobenzoate
CID 131603060
ethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate
CID 131474162
ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate
CID 134650749
ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate
CID 134650607
ethyl 6-bromo-3-cyano-2-ethylbenzoate
CID 134650290
ethyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134650617
ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134644098
2-(bromomethyl)-3,4-dimethylbenzonitrile
CID 171013334
ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate
CID 134650125
ethyl 2-bromo-3-cyano-6-ethylbenzoate
CID 134650281
ethyl 2,6-diamino-3-cyanobenzoate
CID 134651442

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate?
The IUPAC name of ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate (CID 131504184) is ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate.
What is the SMILES notation for ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate?
The canonical SMILES for ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate is CCOC(=O)c1c(C)ccc(C#N)c1CBr.
What is the InChIKey of ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate?
The InChIKey is URIDGYPCFYFMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-3-16-12(15)11-8(2)4-5-9(7-14)10(11)6-13/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate?
ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate has a molecular weight of 282.14 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate is sourced from PubChem (CID 131504184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).