ethyl 2-(2-cyanoethyl)-6-methoxybenzoate

C13H15NO3 — CID 134641955

IUPACethyl 2-(2-cyanoethyl)-6-methoxybenzoate
SMILESCCOC(=O)c1c(CCC#N)cccc1OC
InChIInChI=1S/C13H15NO3/c1-3-17-13(15)12-10(7-5-9-14)6-4-8-11(12)16-2/h4,6,8H,3,5,7H2,1-2H3
InChIKeyXDQOXBQRFHFLCW-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.33
Rot. Bonds5

About ethyl 2-(2-cyanoethyl)-6-methoxybenzoate

ethyl 2-(2-cyanoethyl)-6-methoxybenzoate (PubChem CID 134641955) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 2-(2-cyanoethyl)-6-methoxybenzoate.

Molecular Properties

Compound Nameethyl 2-(2-cyanoethyl)-6-methoxybenzoate
PubChem CID134641955
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 2-(2-cyanoethyl)-6-methoxybenzoate
SMILESCCOC(=O)c1c(CCC#N)cccc1OC
InChIInChI=1S/C13H15NO3/c1-3-17-13(15)12-10(7-5-9-14)6-4-8-11(12)16-2/h4,6,8H,3,5,7H2,1-2H3
InChIKeyXDQOXBQRFHFLCW-UHFFFAOYSA-N
XLogP2.33
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-cyanoethyl)-6-ethoxybenzoate
CID 134641279
3-(2-cyanoethyl)-2-ethoxycarbonylbenzoic acid
CID 134642474
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
ethyl 2-(2-cyanoethyl)-6-(difluoromethyl)benzoate
CID 134642077
ethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate
CID 134640914
ethyl 3-(2-cyanoethyl)-2-iodobenzoate
CID 134643825
ethyl 2-(benzoyloxymethyl)-6-methoxybenzoate
CID 46735271
ethyl 3-(2-cyanoethyl)-2-formylbenzoate
CID 134642027
methyl 2-cyano-6-(2-cyanoethyl)benzoate
CID 134649255
ethyl 2-[bromo(cyano)methyl]-6-methoxybenzoate
CID 121012707
ethyl 2-(carbamimidoylsulfanylmethyl)-6-methoxybenzoate
CID 10038677
ethyl 2-cyano-3-methoxybenzoate
CID 91882388

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyanoethyl)-6-methoxybenzoate?
The IUPAC name of ethyl 2-(2-cyanoethyl)-6-methoxybenzoate (CID 134641955) is ethyl 2-(2-cyanoethyl)-6-methoxybenzoate.
What is the SMILES notation for ethyl 2-(2-cyanoethyl)-6-methoxybenzoate?
The canonical SMILES for ethyl 2-(2-cyanoethyl)-6-methoxybenzoate is CCOC(=O)c1c(CCC#N)cccc1OC.
What is the InChIKey of ethyl 2-(2-cyanoethyl)-6-methoxybenzoate?
The InChIKey is XDQOXBQRFHFLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-17-13(15)12-10(7-5-9-14)6-4-8-11(12)16-2/h4,6,8H,3,5,7H2,1-2H3.
What are the key properties of ethyl 2-(2-cyanoethyl)-6-methoxybenzoate?
ethyl 2-(2-cyanoethyl)-6-methoxybenzoate has a molecular weight of 233.27 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyanoethyl)-6-methoxybenzoate is sourced from PubChem (CID 134641955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).