methyl 3-cyano-4-formyl-2-methoxybenzoate

C11H9NO4 — CID 134647318

IUPACmethyl 3-cyano-4-formyl-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C=O)c(C#N)c1OC
InChIInChI=1S/C11H9NO4/c1-15-10-8(11(14)16-2)4-3-7(6-13)9(10)5-12/h3-4,6H,1-2H3
InChIKeyRAUPKGIBMOJFCZ-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.17
Rot. Bonds3

About methyl 3-cyano-4-formyl-2-methoxybenzoate

methyl 3-cyano-4-formyl-2-methoxybenzoate (PubChem CID 134647318) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is methyl 3-cyano-4-formyl-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-4-formyl-2-methoxybenzoate
PubChem CID134647318
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Namemethyl 3-cyano-4-formyl-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C=O)c(C#N)c1OC
InChIInChI=1S/C11H9NO4/c1-15-10-8(11(14)16-2)4-3-7(6-13)9(10)5-12/h3-4,6H,1-2H3
InChIKeyRAUPKGIBMOJFCZ-UHFFFAOYSA-N
XLogP1.17
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.17
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

methyl 3-bromo-2-cyano-4-formylbenzoate
CID 131497506
methyl 2-cyano-3-formyl-6-sulfanylbenzoate
CID 134647291
methyl 3-cyano-2-formyl-4-hydroxybenzoate
CID 131610035
methyl 2-cyano-3,4-dimethoxybenzoate
CID 134647076
methyl 4-formylnaphthalene-1-carboxylate
CID 10330854
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 2-cyano-4-fluoro-3-methoxybenzoate
CID 134649611
methyl 2-cyano-6-formyl-3-methylbenzoate
CID 131263077
methyl 3-bromo-2-cyano-6-formylbenzoate
CID 131497508
methyl 5-bromo-2-cyano-3-formylbenzoate
CID 121227765
methyl 2-cyano-3-formyl-5-sulfanylbenzoate
CID 134647359
methyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate
CID 134649553

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-formyl-2-methoxybenzoate?
The IUPAC name of methyl 3-cyano-4-formyl-2-methoxybenzoate (CID 134647318) is methyl 3-cyano-4-formyl-2-methoxybenzoate.
What is the SMILES notation for methyl 3-cyano-4-formyl-2-methoxybenzoate?
The canonical SMILES for methyl 3-cyano-4-formyl-2-methoxybenzoate is COC(=O)c1ccc(C=O)c(C#N)c1OC.
What is the InChIKey of methyl 3-cyano-4-formyl-2-methoxybenzoate?
The InChIKey is RAUPKGIBMOJFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-15-10-8(11(14)16-2)4-3-7(6-13)9(10)5-12/h3-4,6H,1-2H3.
What are the key properties of methyl 3-cyano-4-formyl-2-methoxybenzoate?
methyl 3-cyano-4-formyl-2-methoxybenzoate has a molecular weight of 219.20 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-formyl-2-methoxybenzoate is sourced from PubChem (CID 134647318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).