ethyl 3-(2-amino-6-cyanophenyl)propanoate

C12H14N2O2 — CID 174437969

IUPACethyl 3-(2-amino-6-cyanophenyl)propanoate
SMILESCCOC(=O)CCc1c(N)cccc1C#N
InChIInChI=1S/C12H14N2O2/c1-2-16-12(15)7-6-10-9(8-13)4-3-5-11(10)14/h3-5H,2,6-7,14H2,1H3
InChIKeyBJNQURNMOAUNID-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.64
Rot. Bonds4

About ethyl 3-(2-amino-6-cyanophenyl)propanoate

ethyl 3-(2-amino-6-cyanophenyl)propanoate (PubChem CID 174437969) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is ethyl 3-(2-amino-6-cyanophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-6-cyanophenyl)propanoate
PubChem CID174437969
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Nameethyl 3-(2-amino-6-cyanophenyl)propanoate
SMILESCCOC(=O)CCc1c(N)cccc1C#N
InChIInChI=1S/C12H14N2O2/c1-2-16-12(15)7-6-10-9(8-13)4-3-5-11(10)14/h3-5H,2,6-7,14H2,1H3
InChIKeyBJNQURNMOAUNID-UHFFFAOYSA-N
XLogP1.64
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-cyano-6-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 134653429
ethyl 3-(2-amino-6-fluorophenyl)propanoate
CID 174546302
ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride
CID 174372972
ethyl 3-(2-amino-6-propan-2-yloxyphenyl)propanoate
CID 174461340
ethyl 2-amino-6-cyanobenzoate
CID 91873808
4-(2-cyano-6-methylphenyl)butanamide
CID 173253243
ethyl 3-[5-(2-cyano-6-methylphenyl)-2-fluoro-3-methylphenyl]propanoate
CID 156728397
ethyl 3-[2-amino-6-[3-[di(propan-2-yl)amino]propyl]phenyl]propanoate
CID 174438100
ethyl 3-(2-amino-4-cyanobenzimidazol-1-yl)propanoate
CID 104718923
ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102
diethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile
CID 174765817
ethyl 3-[2-(cyanomethyl)-3-methylphenyl]propanoate
CID 134614860

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-6-cyanophenyl)propanoate?
The IUPAC name of ethyl 3-(2-amino-6-cyanophenyl)propanoate (CID 174437969) is ethyl 3-(2-amino-6-cyanophenyl)propanoate.
What is the SMILES notation for ethyl 3-(2-amino-6-cyanophenyl)propanoate?
The canonical SMILES for ethyl 3-(2-amino-6-cyanophenyl)propanoate is CCOC(=O)CCc1c(N)cccc1C#N.
What is the InChIKey of ethyl 3-(2-amino-6-cyanophenyl)propanoate?
The InChIKey is BJNQURNMOAUNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-16-12(15)7-6-10-9(8-13)4-3-5-11(10)14/h3-5H,2,6-7,14H2,1H3.
What are the key properties of ethyl 3-(2-amino-6-cyanophenyl)propanoate?
ethyl 3-(2-amino-6-cyanophenyl)propanoate has a molecular weight of 218.26 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-6-cyanophenyl)propanoate is sourced from PubChem (CID 174437969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).