methyl 2-(3-bromo-6-chloro-2-cyanophenyl)acetate

C10H7BrClNO2 — CID 131434355

IUPACmethyl 2-(3-bromo-6-chloro-2-cyanophenyl)acetate
SMILESCOC(=O)Cc1c(Cl)ccc(Br)c1C#N
InChIInChI=1S/C10H7BrClNO2/c1-15-10(14)4-6-7(5-13)8(11)2-3-9(6)12/h2-3H,4H2,1H3
InChIKeyGLPKWCXJARVIFR-UHFFFAOYSA-N
MW288.53 g/mol
LogP2.69
Rot. Bonds2

About methyl 2-(3-bromo-6-chloro-2-cyanophenyl)acetate

methyl 2-(3-bromo-6-chloro-2-cyanophenyl)acetate (PubChem CID 131434355) has the molecular formula C10H7BrClNO2 and a molecular weight of 288.53 g/mol. Its IUPAC name is methyl 2-(3-bromo-6-chloro-2-cyanophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-6-chloro-2-cyanophenyl)acetate
PubChem CID131434355
Molecular FormulaC10H7BrClNO2
Molecular Weight288.53 g/mol
Exact Mass286.93
IUPAC Namemethyl 2-(3-bromo-6-chloro-2-cyanophenyl)acetate
SMILESCOC(=O)Cc1c(Cl)ccc(Br)c1C#N
InChIInChI=1S/C10H7BrClNO2/c1-15-10(14)4-6-7(5-13)8(11)2-3-9(6)12/h2-3H,4H2,1H3
InChIKeyGLPKWCXJARVIFR-UHFFFAOYSA-N
XLogP2.69
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.53
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[3-(aminomethyl)-6-chloro-2-cyanophenyl]acetate
CID 134658169
methyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate
CID 131608915
methyl 2-(6-bromo-2-cyano-3-nitrophenyl)acetate
CID 134635621
methyl 2-(3-bromo-2-cyano-4-ethylphenyl)acetate
CID 134613828
methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate
CID 131554687
methyl 2-(2-bromo-3-chloro-6-methylphenyl)acetate
CID 171011025
ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate
CID 134653059
methyl 2-(4-bromo-2-cyano-3-nitrophenyl)acetate
CID 134635217
methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate
CID 134614121
methyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate
CID 131272423
methyl 2-(6-chloro-2-formyl-3-methylphenyl)acetate
CID 171022124
methyl 2-(3-bromo-4-cyano-5-formylphenyl)acetate
CID 134634929

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-6-chloro-2-cyanophenyl)acetate?
The IUPAC name of methyl 2-(3-bromo-6-chloro-2-cyanophenyl)acetate (CID 131434355) is methyl 2-(3-bromo-6-chloro-2-cyanophenyl)acetate.
What is the SMILES notation for methyl 2-(3-bromo-6-chloro-2-cyanophenyl)acetate?
The canonical SMILES for methyl 2-(3-bromo-6-chloro-2-cyanophenyl)acetate is COC(=O)Cc1c(Cl)ccc(Br)c1C#N.
What is the InChIKey of methyl 2-(3-bromo-6-chloro-2-cyanophenyl)acetate?
The InChIKey is GLPKWCXJARVIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClNO2/c1-15-10(14)4-6-7(5-13)8(11)2-3-9(6)12/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(3-bromo-6-chloro-2-cyanophenyl)acetate?
methyl 2-(3-bromo-6-chloro-2-cyanophenyl)acetate has a molecular weight of 288.53 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-6-chloro-2-cyanophenyl)acetate is sourced from PubChem (CID 131434355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).