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

C11H11BrN2O2 — CID 134658068

IUPACmethyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate
SMILESCOC(=O)Cc1ccc(C#N)c(CN)c1Br
InChIInChI=1S/C11H11BrN2O2/c1-16-10(15)4-7-2-3-8(5-13)9(6-14)11(7)12/h2-3H,4,6,14H2,1H3
InChIKeyIJDMPLWIIXVQBH-UHFFFAOYSA-N
MW283.12 g/mol
LogP1.49
Rot. Bonds3

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

methyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate (PubChem CID 134658068) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.12 g/mol. Its IUPAC name is methyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate
PubChem CID134658068
Molecular FormulaC11H11BrN2O2
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC Namemethyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate
SMILESCOC(=O)Cc1ccc(C#N)c(CN)c1Br
InChIInChI=1S/C11H11BrN2O2/c1-16-10(15)4-7-2-3-8(5-13)9(6-14)11(7)12/h2-3H,4,6,14H2,1H3
InChIKeyIJDMPLWIIXVQBH-UHFFFAOYSA-N
XLogP1.49
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-(aminomethyl)-4-cyano-2-methylphenyl]acetate
CID 134634845
methyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate
CID 134640491
ethyl 2-[2-bromo-4-cyano-3-(hydroxymethyl)phenyl]acetate
CID 134638788
methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate
CID 134614121
methyl 2-(2-bromo-6-cyano-3-fluorophenyl)acetate
CID 131256039
methyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate
CID 131272423
methyl 2-(2-bromo-3-cyano-4-iodophenyl)acetate
CID 134634152
methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate
CID 134613517
methyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate
CID 134634924
methyl 2-(3-bromo-2-cyano-4-ethylphenyl)acetate
CID 134613828
ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate
CID 134652473
methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate
CID 134658085

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate?
The IUPAC name of methyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate (CID 134658068) is methyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate.
What is the SMILES notation for methyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate?
The canonical SMILES for methyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate is COC(=O)Cc1ccc(C#N)c(CN)c1Br.
What is the InChIKey of methyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate?
The InChIKey is IJDMPLWIIXVQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c1-16-10(15)4-7-2-3-8(5-13)9(6-14)11(7)12/h2-3H,4,6,14H2,1H3.
What are the key properties of methyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate?
methyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate has a molecular weight of 283.12 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate is sourced from PubChem (CID 134658068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).