ethyl 5-cyano-4-formyl-2-methoxybenzoate

C12H11NO4 — CID 134644126

IUPACethyl 5-cyano-4-formyl-2-methoxybenzoate
SMILESCCOC(=O)c1cc(C#N)c(C=O)cc1OC
InChIInChI=1S/C12H11NO4/c1-3-17-12(15)10-4-8(6-13)9(7-14)5-11(10)16-2/h4-5,7H,3H2,1-2H3
InChIKeyMSFGLKZPVKDMCB-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.56
Rot. Bonds4

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

ethyl 5-cyano-4-formyl-2-methoxybenzoate (PubChem CID 134644126) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is ethyl 5-cyano-4-formyl-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 5-cyano-4-formyl-2-methoxybenzoate
PubChem CID134644126
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Nameethyl 5-cyano-4-formyl-2-methoxybenzoate
SMILESCCOC(=O)c1cc(C#N)c(C=O)cc1OC
InChIInChI=1S/C12H11NO4/c1-3-17-12(15)10-4-8(6-13)9(7-14)5-11(10)16-2/h4-5,7H,3H2,1-2H3
InChIKeyMSFGLKZPVKDMCB-UHFFFAOYSA-N
XLogP1.56
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-cyano-2-formyl-5-methoxybenzoate
CID 134643526
ethyl 5-cyano-4-formyl-2-hydroxybenzoate
CID 134644614
ethyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134614242
ethyl 4-cyano-2-ethyl-5-formylbenzoate
CID 134614480
ethyl 5-cyano-2-formyl-4-methylbenzoate
CID 134633597
ethyl 5-cyano-4-ethyl-2-formylbenzoate
CID 134614249
ethyl 2-cyano-4-formyl-5-methylbenzoate
CID 134632192
ethyl 2-cyano-5-ethyl-4-formylbenzoate
CID 134614950
ethyl 5-cyano-4-methoxy-2-sulfanylbenzoate
CID 134644789
ethyl 5-chloro-4-cyano-2-formylbenzoate
CID 134650936
ethyl 2-cyano-5-formyl-4-sulfanylbenzoate
CID 134641656
ethyl 3-cyano-2-formyl-5-methoxybenzoate
CID 134643556

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-formyl-2-methoxybenzoate?
The IUPAC name of ethyl 5-cyano-4-formyl-2-methoxybenzoate (CID 134644126) is ethyl 5-cyano-4-formyl-2-methoxybenzoate.
What is the SMILES notation for ethyl 5-cyano-4-formyl-2-methoxybenzoate?
The canonical SMILES for ethyl 5-cyano-4-formyl-2-methoxybenzoate is CCOC(=O)c1cc(C#N)c(C=O)cc1OC.
What is the InChIKey of ethyl 5-cyano-4-formyl-2-methoxybenzoate?
The InChIKey is MSFGLKZPVKDMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-3-17-12(15)10-4-8(6-13)9(7-14)5-11(10)16-2/h4-5,7H,3H2,1-2H3.
What are the key properties of ethyl 5-cyano-4-formyl-2-methoxybenzoate?
ethyl 5-cyano-4-formyl-2-methoxybenzoate has a molecular weight of 233.22 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-formyl-2-methoxybenzoate is sourced from PubChem (CID 134644126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).