methyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate

C11H9Br2NO2 — CID 131272423

IUPACmethyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate
SMILESCOC(=O)Cc1ccc(CBr)c(C#N)c1Br
InChIInChI=1S/C11H9Br2NO2/c1-16-10(15)4-7-2-3-8(5-12)9(6-14)11(7)13/h2-3H,4-5H2,1H3
InChIKeyLFVAMJCLIIOJOT-UHFFFAOYSA-N
MW347.01 g/mol
LogP2.93
Rot. Bonds3

About methyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate

methyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate (PubChem CID 131272423) has the molecular formula C11H9Br2NO2 and a molecular weight of 347.01 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate
PubChem CID131272423
Molecular FormulaC11H9Br2NO2
Molecular Weight347.01 g/mol
Exact Mass344.90
IUPAC Namemethyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate
SMILESCOC(=O)Cc1ccc(CBr)c(C#N)c1Br
InChIInChI=1S/C11H9Br2NO2/c1-16-10(15)4-7-2-3-8(5-12)9(6-14)11(7)13/h2-3H,4-5H2,1H3
InChIKeyLFVAMJCLIIOJOT-UHFFFAOYSA-N
XLogP2.93
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.01
LogP ≤ 52.93
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

methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate
CID 134614121
methyl 2-(3-bromo-2-cyano-4-ethylphenyl)acetate
CID 134613828
methyl 2-(2-bromo-3-cyano-4-iodophenyl)acetate
CID 134634152
methyl 2-[2-bromo-3-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134634151
methyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate
CID 134658068
methyl 2-(2-bromo-3-cyano-4-pyridinyl)acetate
CID 131030120
methyl 2-(4-bromo-2-cyano-3-nitrophenyl)acetate
CID 134635217
methyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate
CID 134634924
methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate
CID 131492554
methyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate
CID 134640257
methyl 2-[3-bromo-2-cyano-5-(hydroxymethyl)phenyl]acetate
CID 134638904
methyl 2-[5-bromo-4-cyano-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134686064

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate?
The IUPAC name of methyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate (CID 131272423) is methyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate.
What is the SMILES notation for methyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate?
The canonical SMILES for methyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate is COC(=O)Cc1ccc(CBr)c(C#N)c1Br.
What is the InChIKey of methyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate?
The InChIKey is LFVAMJCLIIOJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2NO2/c1-16-10(15)4-7-2-3-8(5-12)9(6-14)11(7)13/h2-3H,4-5H2,1H3.
What are the key properties of methyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate?
methyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate has a molecular weight of 347.01 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate is sourced from PubChem (CID 131272423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).