ethyl 2-cyano-4-formyl-5-methylbenzoate

C12H11NO3 — CID 134632192

IUPACethyl 2-cyano-4-formyl-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)c(C=O)cc1C#N
InChIInChI=1S/C12H11NO3/c1-3-16-12(15)11-4-8(2)10(7-14)5-9(11)6-13/h4-5,7H,3H2,1-2H3
InChIKeyLHYODOXEBJOYFQ-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.86
Rot. Bonds3

About ethyl 2-cyano-4-formyl-5-methylbenzoate

ethyl 2-cyano-4-formyl-5-methylbenzoate (PubChem CID 134632192) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is ethyl 2-cyano-4-formyl-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-formyl-5-methylbenzoate
PubChem CID134632192
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Nameethyl 2-cyano-4-formyl-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)c(C=O)cc1C#N
InChIInChI=1S/C12H11NO3/c1-3-16-12(15)11-4-8(2)10(7-14)5-9(11)6-13/h4-5,7H,3H2,1-2H3
InChIKeyLHYODOXEBJOYFQ-UHFFFAOYSA-N
XLogP1.86
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.86
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 2-cyano-5-formyl-4-sulfanylbenzoate
CID 134641656
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 2-cyano-4-fluoro-5-methylbenzoate
CID 172648981
ethyl 5-cyano-4-formyl-2-hydroxybenzoate
CID 134644614
ethyl 5-cyano-4-ethyl-2-formylbenzoate
CID 134614249
ethyl 4-cyano-2-ethyl-5-formylbenzoate
CID 134614480
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
ethyl 5-cyano-4-formyl-2-methoxybenzoate
CID 134644126
ethyl 5-chloro-2-cyano-4-methylbenzoate
CID 134651034

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-formyl-5-methylbenzoate?
The IUPAC name of ethyl 2-cyano-4-formyl-5-methylbenzoate (CID 134632192) is ethyl 2-cyano-4-formyl-5-methylbenzoate.
What is the SMILES notation for ethyl 2-cyano-4-formyl-5-methylbenzoate?
The canonical SMILES for ethyl 2-cyano-4-formyl-5-methylbenzoate is CCOC(=O)c1cc(C)c(C=O)cc1C#N.
What is the InChIKey of ethyl 2-cyano-4-formyl-5-methylbenzoate?
The InChIKey is LHYODOXEBJOYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-3-16-12(15)11-4-8(2)10(7-14)5-9(11)6-13/h4-5,7H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-4-formyl-5-methylbenzoate?
ethyl 2-cyano-4-formyl-5-methylbenzoate has a molecular weight of 217.22 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4-formyl-5-methylbenzoate is sourced from PubChem (CID 134632192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).