ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate

C11H11ClN2O2 — CID 134650182

IUPACethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate
SMILESCCOC(=O)c1c(CN)ccc(Cl)c1C#N
InChIInChI=1S/C11H11ClN2O2/c1-2-16-11(15)10-7(5-13)3-4-9(12)8(10)6-14/h3-4H,2,5,13H2,1H3
InChIKeySCDATISSDATZGJ-UHFFFAOYSA-N
MW238.67 g/mol
LogP1.85
Rot. Bonds3

About ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate

ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate (PubChem CID 134650182) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate.

Molecular Properties

Compound Nameethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate
PubChem CID134650182
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Nameethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate
SMILESCCOC(=O)c1c(CN)ccc(Cl)c1C#N
InChIInChI=1S/C11H11ClN2O2/c1-2-16-11(15)10-7(5-13)3-4-9(12)8(10)6-14/h3-4H,2,5,13H2,1H3
InChIKeySCDATISSDATZGJ-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650951
ethyl 4-chloro-3-cyano-2-methylbenzoate
CID 134651030
ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate
CID 134614909
ethyl 2-chloro-3-cyano-6-ethylbenzoate
CID 134650863
ethyl 2-cyano-6-ethyl-3-methoxybenzoate
CID 134614907
3-chloro-2-cyano-6-ethylbenzoic acid
CID 130775405
ethyl 6-(chloromethyl)-2-cyano-3-methoxybenzoate
CID 134651306
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
ethyl 3-chloro-6-cyano-2-methoxybenzoate
CID 134650423
ethyl 3-chloro-6-cyano-2-(hydroxymethyl)benzoate
CID 134650956
ethyl 2-chloro-3-cyano-6-(hydroxymethyl)benzoate
CID 134650941
ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate
CID 134641477

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate?
The IUPAC name of ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate (CID 134650182) is ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate.
What is the SMILES notation for ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate?
The canonical SMILES for ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate is CCOC(=O)c1c(CN)ccc(Cl)c1C#N.
What is the InChIKey of ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate?
The InChIKey is SCDATISSDATZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-2-16-11(15)10-7(5-13)3-4-9(12)8(10)6-14/h3-4H,2,5,13H2,1H3.
What are the key properties of ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate?
ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate has a molecular weight of 238.67 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate is sourced from PubChem (CID 134650182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).