ethyl 2-[2-(bromomethyl)-4-chloro-6-cyanophenyl]acetate

C12H11BrClNO2 — CID 134652770

IUPACethyl 2-[2-(bromomethyl)-4-chloro-6-cyanophenyl]acetate
SMILESCCOC(=O)Cc1c(C#N)cc(Cl)cc1CBr
InChIInChI=1S/C12H11BrClNO2/c1-2-17-12(16)5-11-8(6-13)3-10(14)4-9(11)7-15/h3-4H,2,5-6H2,1H3
InChIKeyMRFVIZHPPQHTQL-UHFFFAOYSA-N
MW316.58 g/mol
LogP3.21
Rot. Bonds4

About ethyl 2-[2-(bromomethyl)-4-chloro-6-cyanophenyl]acetate

ethyl 2-[2-(bromomethyl)-4-chloro-6-cyanophenyl]acetate (PubChem CID 134652770) has the molecular formula C12H11BrClNO2 and a molecular weight of 316.58 g/mol. Its IUPAC name is ethyl 2-[2-(bromomethyl)-4-chloro-6-cyanophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(bromomethyl)-4-chloro-6-cyanophenyl]acetate
PubChem CID134652770
Molecular FormulaC12H11BrClNO2
Molecular Weight316.58 g/mol
Exact Mass314.97
IUPAC Nameethyl 2-[2-(bromomethyl)-4-chloro-6-cyanophenyl]acetate
SMILESCCOC(=O)Cc1c(C#N)cc(Cl)cc1CBr
InChIInChI=1S/C12H11BrClNO2/c1-2-17-12(16)5-11-8(6-13)3-10(14)4-9(11)7-15/h3-4H,2,5-6H2,1H3
InChIKeyMRFVIZHPPQHTQL-UHFFFAOYSA-N
XLogP3.21
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.58
LogP ≤ 53.21
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-[2-(bromomethyl)-6-cyano-4-methoxyphenyl]acetate
CID 134652910
ethyl 2-[2-(bromomethyl)-4-chloro-6-methylphenyl]acetate
CID 171013601
ethyl 2-(4-chloro-2-cyano-6-formylphenyl)acetate
CID 134652623
ethyl 2-[2-(bromomethyl)-6-cyano-4-(trifluoromethoxy)phenyl]acetate
CID 134652987
ethyl 2-(2-chloro-6-cyano-4-hydroxyphenyl)acetate
CID 134653188
ethyl 2-[5-chloro-3-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134653116
ethyl 2-[4-(bromomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134652867
ethyl 2-(2-cyano-6-ethyl-4-iodophenyl)acetate
CID 134614895
ethyl 2-[2-(bromomethyl)-5-cyano-4-hydroxyphenyl]acetate
CID 134652854
ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate
CID 134614787
ethyl 2-[4-(bromomethyl)-2-cyano-6-(trifluoromethyl)phenyl]acetate
CID 134652998
ethyl 2-(2,6-dibromo-4-chlorophenyl)acetate
CID 171033814

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(bromomethyl)-4-chloro-6-cyanophenyl]acetate?
The IUPAC name of ethyl 2-[2-(bromomethyl)-4-chloro-6-cyanophenyl]acetate (CID 134652770) is ethyl 2-[2-(bromomethyl)-4-chloro-6-cyanophenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(bromomethyl)-4-chloro-6-cyanophenyl]acetate?
The canonical SMILES for ethyl 2-[2-(bromomethyl)-4-chloro-6-cyanophenyl]acetate is CCOC(=O)Cc1c(C#N)cc(Cl)cc1CBr.
What is the InChIKey of ethyl 2-[2-(bromomethyl)-4-chloro-6-cyanophenyl]acetate?
The InChIKey is MRFVIZHPPQHTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO2/c1-2-17-12(16)5-11-8(6-13)3-10(14)4-9(11)7-15/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[2-(bromomethyl)-4-chloro-6-cyanophenyl]acetate?
ethyl 2-[2-(bromomethyl)-4-chloro-6-cyanophenyl]acetate has a molecular weight of 316.58 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(bromomethyl)-4-chloro-6-cyanophenyl]acetate is sourced from PubChem (CID 134652770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).