methyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate

C14H15NO4 — CID 134649646

IUPACmethyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)CCc1cccc(C(=O)OC)c1C#N
InChIInChI=1S/C14H15NO4/c1-3-19-13(16)8-7-10-5-4-6-11(12(10)9-15)14(17)18-2/h4-6H,3,7-8H2,1-2H3
InChIKeyQYTWLYGZSZAWCW-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.84
Rot. Bonds5

About methyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate

methyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate (PubChem CID 134649646) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate
PubChem CID134649646
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)CCc1cccc(C(=O)OC)c1C#N
InChIInChI=1S/C14H15NO4/c1-3-19-13(16)8-7-10-5-4-6-11(12(10)9-15)14(17)18-2/h4-6H,3,7-8H2,1-2H3
InChIKeyQYTWLYGZSZAWCW-UHFFFAOYSA-N
XLogP1.84
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-cyano-3-ethylbenzoate
CID 129259589
methyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate
CID 134648175
methyl 2-cyano-3-[(2-ethoxy-2-oxoacetyl)amino]benzoate
CID 12715763
ethyl 2-cyano-3-hydrazinylbenzoate
CID 134642108
ethyl 3-(3-bromo-2-oxopropyl)-2-cyanobenzoate
CID 134643967
ethyl 2-(2-cyano-3-hydrazinylphenyl)acetate
CID 134654607
ethyl 2-cyano-3-methoxybenzoate
CID 91882388
methyl 3-(2-ethoxy-2-oxoethyl)-2-methoxybenzoate
CID 164678824
ethyl 3-[2-(cyanomethyl)-3-methylphenyl]propanoate
CID 134614860
methyl 3-[2-cyano-6-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 134653429
2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
CID 91882348
methyl 2-cyano-3-ethylsulfanylbenzoate
CID 91876242

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate?
The IUPAC name of methyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate (CID 134649646) is methyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate.
What is the SMILES notation for methyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate?
The canonical SMILES for methyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate is CCOC(=O)CCc1cccc(C(=O)OC)c1C#N.
What is the InChIKey of methyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate?
The InChIKey is QYTWLYGZSZAWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-3-19-13(16)8-7-10-5-4-6-11(12(10)9-15)14(17)18-2/h4-6H,3,7-8H2,1-2H3.
What are the key properties of methyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate?
methyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate has a molecular weight of 261.28 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate is sourced from PubChem (CID 134649646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).