ethyl 4-cyano-2-ethyl-5-formylbenzoate

C13H13NO3 — CID 134614480

IUPACethyl 4-cyano-2-ethyl-5-formylbenzoate
SMILESCCOC(=O)c1cc(C=O)c(C#N)cc1CC
InChIInChI=1S/C13H13NO3/c1-3-9-5-10(7-14)11(8-15)6-12(9)13(16)17-4-2/h5-6,8H,3-4H2,1-2H3
InChIKeyURZSHGNJQPWRBA-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.11
Rot. Bonds4

About ethyl 4-cyano-2-ethyl-5-formylbenzoate

ethyl 4-cyano-2-ethyl-5-formylbenzoate (PubChem CID 134614480) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 4-cyano-2-ethyl-5-formylbenzoate.

Molecular Properties

Compound Nameethyl 4-cyano-2-ethyl-5-formylbenzoate
PubChem CID134614480
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nameethyl 4-cyano-2-ethyl-5-formylbenzoate
SMILESCCOC(=O)c1cc(C=O)c(C#N)cc1CC
InChIInChI=1S/C13H13NO3/c1-3-9-5-10(7-14)11(8-15)6-12(9)13(16)17-4-2/h5-6,8H,3-4H2,1-2H3
InChIKeyURZSHGNJQPWRBA-UHFFFAOYSA-N
XLogP2.11
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.11
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-cyano-5-ethyl-4-formylbenzoate
CID 134614950
ethyl 5-cyano-4-ethyl-2-formylbenzoate
CID 134614249
ethyl 5-cyano-4-formyl-2-hydroxybenzoate
CID 134644614
4-acetyl-5-ethyl-2-formylbenzonitrile
CID 171031097
ethyl 5-cyano-4-formyl-2-methoxybenzoate
CID 134644126
ethyl 4-cyano-2-ethyl-5-sulfanylbenzoate
CID 134614474
ethyl 2-cyano-5-formyl-4-sulfanylbenzoate
CID 134641656
ethyl 2-cyano-4-formyl-5-methylbenzoate
CID 134632192
ethyl 5-cyano-2-formyl-4-methylbenzoate
CID 134633597
ethyl 5-chloro-4-cyano-2-formylbenzoate
CID 134650936
ethyl 4-cyano-2-formyl-5-methoxybenzoate
CID 134643526
ethyl 3-cyano-4-ethyl-5-formylbenzoate
CID 134614659

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2-ethyl-5-formylbenzoate?
The IUPAC name of ethyl 4-cyano-2-ethyl-5-formylbenzoate (CID 134614480) is ethyl 4-cyano-2-ethyl-5-formylbenzoate.
What is the SMILES notation for ethyl 4-cyano-2-ethyl-5-formylbenzoate?
The canonical SMILES for ethyl 4-cyano-2-ethyl-5-formylbenzoate is CCOC(=O)c1cc(C=O)c(C#N)cc1CC.
What is the InChIKey of ethyl 4-cyano-2-ethyl-5-formylbenzoate?
The InChIKey is URZSHGNJQPWRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-9-5-10(7-14)11(8-15)6-12(9)13(16)17-4-2/h5-6,8H,3-4H2,1-2H3.
What are the key properties of ethyl 4-cyano-2-ethyl-5-formylbenzoate?
ethyl 4-cyano-2-ethyl-5-formylbenzoate has a molecular weight of 231.25 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2-ethyl-5-formylbenzoate is sourced from PubChem (CID 134614480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).