ethyl 2-cyano-6-(3-oxopropyl)benzoate

C13H13NO3 — CID 134643980

IUPACethyl 2-cyano-6-(3-oxopropyl)benzoate
SMILESCCOC(=O)c1c(C#N)cccc1CCC=O
InChIInChI=1S/C13H13NO3/c1-2-17-13(16)12-10(7-4-8-15)5-3-6-11(12)9-14/h3,5-6,8H,2,4,7H2,1H3
InChIKeyIFIDFRTVUKRIJW-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.87
Rot. Bonds5

About ethyl 2-cyano-6-(3-oxopropyl)benzoate

ethyl 2-cyano-6-(3-oxopropyl)benzoate (PubChem CID 134643980) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 2-cyano-6-(3-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 2-cyano-6-(3-oxopropyl)benzoate
PubChem CID134643980
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nameethyl 2-cyano-6-(3-oxopropyl)benzoate
SMILESCCOC(=O)c1c(C#N)cccc1CCC=O
InChIInChI=1S/C13H13NO3/c1-2-17-13(16)12-10(7-4-8-15)5-3-6-11(12)9-14/h3,5-6,8H,2,4,7H2,1H3
InChIKeyIFIDFRTVUKRIJW-UHFFFAOYSA-N
XLogP1.87
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-bromopropyl)-6-cyanobenzoate
CID 134643074
ethyl 2-methyl-6-(3-oxopropyl)benzoate
CID 134632321
ethyl 2-amino-6-cyanobenzoate
CID 91873808
2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134644881
2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
CID 91882348
methyl 2-cyano-6-(2-cyanoethyl)benzoate
CID 134649255
ethyl 2-(2-cyanoethyl)-6-methoxybenzoate
CID 134641955
ethyl 2-[2-methyl-3-(3-oxopropyl)phenyl]acetate
CID 134632303
ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate
CID 134644813
ethyl 2-(2-cyanoethyl)-6-ethoxybenzoate
CID 134641279
3-(2-cyanoethyl)-2-ethoxycarbonylbenzoic acid
CID 134642474
ethyl 3-cyano-2-(3-cyanopropyl)benzoate
CID 102168592

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-6-(3-oxopropyl)benzoate?
The IUPAC name of ethyl 2-cyano-6-(3-oxopropyl)benzoate (CID 134643980) is ethyl 2-cyano-6-(3-oxopropyl)benzoate.
What is the SMILES notation for ethyl 2-cyano-6-(3-oxopropyl)benzoate?
The canonical SMILES for ethyl 2-cyano-6-(3-oxopropyl)benzoate is CCOC(=O)c1c(C#N)cccc1CCC=O.
What is the InChIKey of ethyl 2-cyano-6-(3-oxopropyl)benzoate?
The InChIKey is IFIDFRTVUKRIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-17-13(16)12-10(7-4-8-15)5-3-6-11(12)9-14/h3,5-6,8H,2,4,7H2,1H3.
What are the key properties of ethyl 2-cyano-6-(3-oxopropyl)benzoate?
ethyl 2-cyano-6-(3-oxopropyl)benzoate has a molecular weight of 231.25 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-6-(3-oxopropyl)benzoate is sourced from PubChem (CID 134643980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).