ethyl 3-[2-(cyanomethyl)-3-methylphenyl]propanoate

C14H17NO2 — CID 134614860

IUPACethyl 3-[2-(cyanomethyl)-3-methylphenyl]propanoate
SMILESCCOC(=O)CCc1cccc(C)c1CC#N
InChIInChI=1S/C14H17NO2/c1-3-17-14(16)8-7-12-6-4-5-11(2)13(12)9-10-15/h4-6H,3,7-9H2,1-2H3
InChIKeyHJHLCDLIFJIWBN-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.56
Rot. Bonds5

About ethyl 3-[2-(cyanomethyl)-3-methylphenyl]propanoate

ethyl 3-[2-(cyanomethyl)-3-methylphenyl]propanoate (PubChem CID 134614860) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl 3-[2-(cyanomethyl)-3-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(cyanomethyl)-3-methylphenyl]propanoate
PubChem CID134614860
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Nameethyl 3-[2-(cyanomethyl)-3-methylphenyl]propanoate
SMILESCCOC(=O)CCc1cccc(C)c1CC#N
InChIInChI=1S/C14H17NO2/c1-3-17-14(16)8-7-12-6-4-5-11(2)13(12)9-10-15/h4-6H,3,7-9H2,1-2H3
InChIKeyHJHLCDLIFJIWBN-UHFFFAOYSA-N
XLogP2.56
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid
CID 134614862
methyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134649646
ethyl 3-[2-(2-hydroxyphenyl)phenyl]propanoate
CID 67626781
ethyl 6-(2-methylphenyl)-4-oxohexanoate
CID 63900705
ethyl 3-[2-[(3-hydroxyphenyl)methyl]phenyl]propanoate
CID 59684927
ethyl 3-(3-methoxy-2-methylphenyl)propanoate
CID 68850412
ethyl 3-(2-amino-6-cyanophenyl)propanoate
CID 174437969
ethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate
CID 134632657
ethyl 3-[5-(2-cyano-6-methylphenyl)-2-fluoro-3-methylphenyl]propanoate
CID 156728397
2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657324
methyl 3-[2-cyano-6-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 134653429
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(cyanomethyl)-3-methylphenyl]propanoate?
The IUPAC name of ethyl 3-[2-(cyanomethyl)-3-methylphenyl]propanoate (CID 134614860) is ethyl 3-[2-(cyanomethyl)-3-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-(cyanomethyl)-3-methylphenyl]propanoate?
The canonical SMILES for ethyl 3-[2-(cyanomethyl)-3-methylphenyl]propanoate is CCOC(=O)CCc1cccc(C)c1CC#N.
What is the InChIKey of ethyl 3-[2-(cyanomethyl)-3-methylphenyl]propanoate?
The InChIKey is HJHLCDLIFJIWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-17-14(16)8-7-12-6-4-5-11(2)13(12)9-10-15/h4-6H,3,7-9H2,1-2H3.
What are the key properties of ethyl 3-[2-(cyanomethyl)-3-methylphenyl]propanoate?
ethyl 3-[2-(cyanomethyl)-3-methylphenyl]propanoate has a molecular weight of 231.29 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(cyanomethyl)-3-methylphenyl]propanoate is sourced from PubChem (CID 134614860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).