ethyl 3-(2-cyanoethyl)-2-formylbenzoate

C13H13NO3 — CID 134642027

IUPACethyl 3-(2-cyanoethyl)-2-formylbenzoate
SMILESCCOC(=O)c1cccc(CCC#N)c1C=O
InChIInChI=1S/C13H13NO3/c1-2-17-13(16)11-7-3-5-10(6-4-8-14)12(11)9-15/h3,5,7,9H,2,4,6H2,1H3
InChIKeyGHQRRLDSYIOABC-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.13
Rot. Bonds5

About ethyl 3-(2-cyanoethyl)-2-formylbenzoate

ethyl 3-(2-cyanoethyl)-2-formylbenzoate (PubChem CID 134642027) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 3-(2-cyanoethyl)-2-formylbenzoate.

Molecular Properties

Compound Nameethyl 3-(2-cyanoethyl)-2-formylbenzoate
PubChem CID134642027
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nameethyl 3-(2-cyanoethyl)-2-formylbenzoate
SMILESCCOC(=O)c1cccc(CCC#N)c1C=O
InChIInChI=1S/C13H13NO3/c1-2-17-13(16)11-7-3-5-10(6-4-8-14)12(11)9-15/h3,5,7,9H,2,4,6H2,1H3
InChIKeyGHQRRLDSYIOABC-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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 3-(2-cyanoethyl)-2-iodobenzoate
CID 134643825
3-(2-cyanoethyl)-2-ethoxycarbonylbenzoic acid
CID 134642474
ethyl 2-(2-cyanoethyl)-6-methoxybenzoate
CID 134641955
ethyl 4-cyano-2-formyl-3-sulfanylbenzoate
CID 134644120
ethyl 2-formyl-3-propanoylbenzoate
CID 134642892
ethyl 2-(2-cyanoethyl)-6-ethoxybenzoate
CID 134641279
ethyl 3-cyano-2-(3-cyanopropyl)benzoate
CID 102168592
ethyl 2-(2-cyanoethyl)-3-nitrobenzoate
CID 134642501
ethyl 3-cyano-4-ethyl-2-formylbenzoate
CID 134614672
ethyl 4-cyano-2-formyl-3-hydroxybenzoate
CID 134644612
ethyl 2-(2-cyanoethyl)-5-iodobenzoate
CID 134642684
ethyl 2-(2-cyanoethyl)-6-(difluoromethyl)benzoate
CID 134642077

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-cyanoethyl)-2-formylbenzoate?
The IUPAC name of ethyl 3-(2-cyanoethyl)-2-formylbenzoate (CID 134642027) is ethyl 3-(2-cyanoethyl)-2-formylbenzoate.
What is the SMILES notation for ethyl 3-(2-cyanoethyl)-2-formylbenzoate?
The canonical SMILES for ethyl 3-(2-cyanoethyl)-2-formylbenzoate is CCOC(=O)c1cccc(CCC#N)c1C=O.
What is the InChIKey of ethyl 3-(2-cyanoethyl)-2-formylbenzoate?
The InChIKey is GHQRRLDSYIOABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-17-13(16)11-7-3-5-10(6-4-8-14)12(11)9-15/h3,5,7,9H,2,4,6H2,1H3.
What are the key properties of ethyl 3-(2-cyanoethyl)-2-formylbenzoate?
ethyl 3-(2-cyanoethyl)-2-formylbenzoate has a molecular weight of 231.25 g/mol, XLogP of 2.13, 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)-2-formylbenzoate is sourced from PubChem (CID 134642027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).