ethyl 4-(1-bromoethyl)-3-chloro-5-cyanobenzoate

C12H11BrClNO2 — CID 174746233

IUPACethyl 4-(1-bromoethyl)-3-chloro-5-cyanobenzoate
SMILESCCOC(=O)c1cc(Cl)c(C(C)Br)c(C#N)c1
InChIInChI=1S/C12H11BrClNO2/c1-3-17-12(16)8-4-9(6-15)11(7(2)13)10(14)5-8/h4-5,7H,3H2,1-2H3
InChIKeyQQVPUVHQAXTFCK-UHFFFAOYSA-N
MW316.58 g/mol
LogP3.84
Rot. Bonds3

About ethyl 4-(1-bromoethyl)-3-chloro-5-cyanobenzoate

ethyl 4-(1-bromoethyl)-3-chloro-5-cyanobenzoate (PubChem CID 174746233) has the molecular formula C12H11BrClNO2 and a molecular weight of 316.58 g/mol. Its IUPAC name is ethyl 4-(1-bromoethyl)-3-chloro-5-cyanobenzoate.

Molecular Properties

Compound Nameethyl 4-(1-bromoethyl)-3-chloro-5-cyanobenzoate
PubChem CID174746233
Molecular FormulaC12H11BrClNO2
Molecular Weight316.58 g/mol
Exact Mass314.97
IUPAC Nameethyl 4-(1-bromoethyl)-3-chloro-5-cyanobenzoate
SMILESCCOC(=O)c1cc(Cl)c(C(C)Br)c(C#N)c1
InChIInChI=1S/C12H11BrClNO2/c1-3-17-12(16)8-4-9(6-15)11(7(2)13)10(14)5-8/h4-5,7H,3H2,1-2H3
InChIKeyQQVPUVHQAXTFCK-UHFFFAOYSA-N
XLogP3.84
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.58
LogP ≤ 53.84
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 3-chloro-5-cyano-4-nitrobenzoate
CID 134651055
ethyl 3,4,5-trichlorobenzoate
CID 14692896
ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate
CID 131265762
ethyl 4-bromo-3-cyano-5-ethylbenzoate
CID 134650263
ethyl 3-chloro-4-cyano-5-methoxybenzoate
CID 134651004
ethyl 3-cyano-4,5-diiodobenzoate
CID 134643667
ethyl 5-chloro-2-cyano-4-methylbenzoate
CID 134651034
ethyl 2,4-dichloro-6-cyanobenzoate
CID 134650108
ethyl 3-cyano-4-hydroxy-5-methoxybenzoate
CID 134644106
ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651083
ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134651458
ethyl 2-bromo-4-chloro-6-cyanobenzoate
CID 131580896

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-bromoethyl)-3-chloro-5-cyanobenzoate?
The IUPAC name of ethyl 4-(1-bromoethyl)-3-chloro-5-cyanobenzoate (CID 174746233) is ethyl 4-(1-bromoethyl)-3-chloro-5-cyanobenzoate.
What is the SMILES notation for ethyl 4-(1-bromoethyl)-3-chloro-5-cyanobenzoate?
The canonical SMILES for ethyl 4-(1-bromoethyl)-3-chloro-5-cyanobenzoate is CCOC(=O)c1cc(Cl)c(C(C)Br)c(C#N)c1.
What is the InChIKey of ethyl 4-(1-bromoethyl)-3-chloro-5-cyanobenzoate?
The InChIKey is QQVPUVHQAXTFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO2/c1-3-17-12(16)8-4-9(6-15)11(7(2)13)10(14)5-8/h4-5,7H,3H2,1-2H3.
What are the key properties of ethyl 4-(1-bromoethyl)-3-chloro-5-cyanobenzoate?
ethyl 4-(1-bromoethyl)-3-chloro-5-cyanobenzoate has a molecular weight of 316.58 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-bromoethyl)-3-chloro-5-cyanobenzoate is sourced from PubChem (CID 174746233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).