methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate

C11H11BrN2O2 — CID 134658085

IUPACmethyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate
SMILESCOC(=O)Cc1cc(CN)c(Br)cc1C#N
InChIInChI=1S/C11H11BrN2O2/c1-16-11(15)4-7-2-9(6-14)10(12)3-8(7)5-13/h2-3H,4,6,14H2,1H3
InChIKeyFKXSPFVFNAVTJO-UHFFFAOYSA-N
MW283.12 g/mol
LogP1.49
Rot. Bonds3

About methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate

methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate (PubChem CID 134658085) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.12 g/mol. Its IUPAC name is methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate
PubChem CID134658085
Molecular FormulaC11H11BrN2O2
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC Namemethyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate
SMILESCOC(=O)Cc1cc(CN)c(Br)cc1C#N
InChIInChI=1S/C11H11BrN2O2/c1-16-11(15)4-7-2-9(6-14)10(12)3-8(7)5-13/h2-3H,4,6,14H2,1H3
InChIKeyFKXSPFVFNAVTJO-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-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate
CID 134640501
methyl 2-[4-(aminomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134658267
methyl 2-[4-(aminomethyl)-5-cyano-2-methylphenyl]acetate
CID 134635196
methyl 2-(2-bromo-4-cyano-5-fluorophenyl)acetate
CID 131256038
methyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate
CID 134658171
ethyl 2-(2-bromo-4-cyano-5-ethylphenyl)acetate
CID 134652472
methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate
CID 131304659
methyl 2-(5-bromo-4-cyano-2-hydroxyphenyl)acetate
CID 131576437
methyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate
CID 134640257
methyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate
CID 134658068
ethyl 2-[2-bromo-4-cyano-5-(hydroxymethyl)phenyl]acetate
CID 134638878
methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate
CID 131372810

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate?
The IUPAC name of methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate (CID 134658085) is methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate.
What is the SMILES notation for methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate?
The canonical SMILES for methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate is COC(=O)Cc1cc(CN)c(Br)cc1C#N.
What is the InChIKey of methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate?
The InChIKey is FKXSPFVFNAVTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c1-16-11(15)4-7-2-9(6-14)10(12)3-8(7)5-13/h2-3H,4,6,14H2,1H3.
What are the key properties of methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate?
methyl 2-[5-(aminomethyl)-4-bromo-2-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-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate is sourced from PubChem (CID 134658085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).