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

C11H11ClN2O2 — CID 134658171

IUPACmethyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate
SMILESCOC(=O)Cc1cc(C#N)c(CN)cc1Cl
InChIInChI=1S/C11H11ClN2O2/c1-16-11(15)4-7-2-8(5-13)9(6-14)3-10(7)12/h2-3H,4,6,14H2,1H3
InChIKeyHXDOATXRUQENRR-UHFFFAOYSA-N
MW238.67 g/mol
LogP1.39
Rot. Bonds3

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

methyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate (PubChem CID 134658171) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is methyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate
PubChem CID134658171
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Namemethyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate
SMILESCOC(=O)Cc1cc(C#N)c(CN)cc1Cl
InChIInChI=1S/C11H11ClN2O2/c1-16-11(15)4-7-2-8(5-13)9(6-14)3-10(7)12/h2-3H,4,6,14H2,1H3
InChIKeyHXDOATXRUQENRR-UHFFFAOYSA-N
XLogP1.39
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(aminomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134658267
methyl 2-[4-(aminomethyl)-5-cyano-2-methylphenyl]acetate
CID 134635196
methyl 2-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate
CID 134640501
methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate
CID 134658085
methyl 5-(aminomethyl)-2-chloro-4-cyanobenzoate
CID 131595721
methyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate
CID 134640305
methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate
CID 134658174
methyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate
CID 134634124
methyl 2-[3-(aminomethyl)-6-chloro-2-cyanophenyl]acetate
CID 134658169
methyl 2-(5-amino-2-chloro-3-cyanophenyl)acetate
CID 171023680
methyl 2-[4-(chloromethyl)-5-cyano-2-methylphenyl]acetate
CID 131372818
methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate
CID 171029956

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate?
The IUPAC name of methyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate (CID 134658171) is methyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate.
What is the SMILES notation for methyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate?
The canonical SMILES for methyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate is COC(=O)Cc1cc(C#N)c(CN)cc1Cl.
What is the InChIKey of methyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate?
The InChIKey is HXDOATXRUQENRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-16-11(15)4-7-2-8(5-13)9(6-14)3-10(7)12/h2-3H,4,6,14H2,1H3.
What are the key properties of methyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate?
methyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate has a molecular weight of 238.67 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate is sourced from PubChem (CID 134658171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).