ethyl 3-(2-cyanoethyl)-5-methoxybenzoate

C13H15NO3 — CID 134641956

IUPACethyl 3-(2-cyanoethyl)-5-methoxybenzoate
SMILESCCOC(=O)c1cc(CCC#N)cc(OC)c1
InChIInChI=1S/C13H15NO3/c1-3-17-13(15)11-7-10(5-4-6-14)8-12(9-11)16-2/h7-9H,3-5H2,1-2H3
InChIKeyOZOBAGQKJLQCSD-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.33
Rot. Bonds5

About ethyl 3-(2-cyanoethyl)-5-methoxybenzoate

ethyl 3-(2-cyanoethyl)-5-methoxybenzoate (PubChem CID 134641956) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 3-(2-cyanoethyl)-5-methoxybenzoate.

Molecular Properties

Compound Nameethyl 3-(2-cyanoethyl)-5-methoxybenzoate
PubChem CID134641956
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 3-(2-cyanoethyl)-5-methoxybenzoate
SMILESCCOC(=O)c1cc(CCC#N)cc(OC)c1
InChIInChI=1S/C13H15NO3/c1-3-17-13(15)11-7-10(5-4-6-14)8-12(9-11)16-2/h7-9H,3-5H2,1-2H3
InChIKeyOZOBAGQKJLQCSD-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

3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
methyl 3-(2-cyanoethyl)-5-(difluoromethoxy)benzoate
CID 134649366
ethyl 3-methoxy-5-(trifluoromethoxy)benzoate
CID 164894988
ethyl 3-(2-cyanoethyl)-4-methylbenzoate
CID 134614849
ethyl 3-(2-cyanoethyl)-4-ethylbenzoate
CID 134642932
ethyl 2-cyano-5-(3,5-dimethoxyphenyl)-3-oxopentanoate
CID 150616176
ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate
CID 134644382
ethyl 3-cyano-5-(methoxymethyl)benzoate
CID 22996220
ethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate
CID 134648742
dipropyl 5-methoxybenzene-1,3-dicarboxylate
CID 20702798
ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate
CID 134648738
ethyl 3-(cyanomethyl)-5-(dimethylcarbamoyl)benzoate
CID 58966763

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-cyanoethyl)-5-methoxybenzoate?
The IUPAC name of ethyl 3-(2-cyanoethyl)-5-methoxybenzoate (CID 134641956) is ethyl 3-(2-cyanoethyl)-5-methoxybenzoate.
What is the SMILES notation for ethyl 3-(2-cyanoethyl)-5-methoxybenzoate?
The canonical SMILES for ethyl 3-(2-cyanoethyl)-5-methoxybenzoate is CCOC(=O)c1cc(CCC#N)cc(OC)c1.
What is the InChIKey of ethyl 3-(2-cyanoethyl)-5-methoxybenzoate?
The InChIKey is OZOBAGQKJLQCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-17-13(15)11-7-10(5-4-6-14)8-12(9-11)16-2/h7-9H,3-5H2,1-2H3.
What are the key properties of ethyl 3-(2-cyanoethyl)-5-methoxybenzoate?
ethyl 3-(2-cyanoethyl)-5-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 3-(2-cyanoethyl)-5-methoxybenzoate is sourced from PubChem (CID 134641956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).