ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate

C11H9BrClNO2 — CID 131281418

IUPACethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate
SMILESCCOC(=O)c1c(Br)cc(CCl)cc1C#N
InChIInChI=1S/C11H9BrClNO2/c1-2-16-11(15)10-8(6-14)3-7(5-13)4-9(10)12/h3-4H,2,5H2,1H3
InChIKeyJEPRWCZFOBWIKV-UHFFFAOYSA-N
MW302.56 g/mol
LogP3.24
Rot. Bonds3

About ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate

ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate (PubChem CID 131281418) has the molecular formula C11H9BrClNO2 and a molecular weight of 302.56 g/mol. Its IUPAC name is ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate.

Molecular Properties

Compound Nameethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate
PubChem CID131281418
Molecular FormulaC11H9BrClNO2
Molecular Weight302.56 g/mol
Exact Mass300.95
IUPAC Nameethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate
SMILESCCOC(=O)c1c(Br)cc(CCl)cc1C#N
InChIInChI=1S/C11H9BrClNO2/c1-2-16-11(15)10-8(6-14)3-7(5-13)4-9(10)12/h3-4H,2,5H2,1H3
InChIKeyJEPRWCZFOBWIKV-UHFFFAOYSA-N
XLogP3.24
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.56
LogP ≤ 53.24
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-bromo-4-chloro-6-cyanobenzoate
CID 131580896
ethyl 2-bromo-6-cyano-4-hydroxybenzoate
CID 121227782
ethyl 2-bromo-6-cyano-4-sulfanylbenzoate
CID 134650320
ethyl 2-bromo-6-cyano-4-formylbenzoate
CID 121227738
ethyl 5-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131612895
ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate
CID 134650671
ethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate
CID 131611889
ethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate
CID 134650659
ethyl 5-(chloromethyl)-3-cyano-2-(difluoromethyl)benzoate
CID 134651196
ethyl 2-bromo-4-cyano-6-methylbenzoate
CID 131571925
ethyl 2,4-dichloro-6-cyanobenzoate
CID 134650108
ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate
CID 131459516

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate?
The IUPAC name of ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate (CID 131281418) is ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate.
What is the SMILES notation for ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate?
The canonical SMILES for ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate is CCOC(=O)c1c(Br)cc(CCl)cc1C#N.
What is the InChIKey of ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate?
The InChIKey is JEPRWCZFOBWIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClNO2/c1-2-16-11(15)10-8(6-14)3-7(5-13)4-9(10)12/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate?
ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate has a molecular weight of 302.56 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate is sourced from PubChem (CID 131281418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).