methyl 2-cyano-5-formyl-3-methylbenzoate

C11H9NO3 — CID 131263079

IUPACmethyl 2-cyano-5-formyl-3-methylbenzoate
SMILESCOC(=O)c1cc(C=O)cc(C)c1C#N
InChIInChI=1S/C11H9NO3/c1-7-3-8(6-13)4-9(10(7)5-12)11(14)15-2/h3-4,6H,1-2H3
InChIKeyPSCVSGUTWLSFFO-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.47
Rot. Bonds2

About methyl 2-cyano-5-formyl-3-methylbenzoate

methyl 2-cyano-5-formyl-3-methylbenzoate (PubChem CID 131263079) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is methyl 2-cyano-5-formyl-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-5-formyl-3-methylbenzoate
PubChem CID131263079
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Namemethyl 2-cyano-5-formyl-3-methylbenzoate
SMILESCOC(=O)c1cc(C=O)cc(C)c1C#N
InChIInChI=1S/C11H9NO3/c1-7-3-8(6-13)4-9(10(7)5-12)11(14)15-2/h3-4,6H,1-2H3
InChIKeyPSCVSGUTWLSFFO-UHFFFAOYSA-N
XLogP1.47
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.47
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

methyl 2-cyano-5-fluoro-3-methylbenzoate
CID 131090914
methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate
CID 134646972
methyl 2-cyano-3-methyl-5-nitrobenzoate
CID 134648110
methyl 5-bromo-2-cyano-3-formylbenzoate
CID 121227765
methyl 2-cyano-3-formyl-5-sulfanylbenzoate
CID 134647359
methyl 3-cyano-2-(difluoromethyl)-5-formylbenzoate
CID 134646853
methyl 3-cyano-2-methoxy-6-oxo-1H-pyridine-4-carboxylate
CID 14741748
methyl 2,3-difluoro-5-formylbenzoate
CID 115021891
methyl 3,5-diformyl-2-hydroxybenzoate
CID 870121
methyl 3-cyano-4,6-dimethylpyridine-2-carboxylate
CID 130298670
methyl 2-cyano-6-formyl-3-methylbenzoate
CID 131263077
methyl 3-cyano-2-formyl-4-hydroxybenzoate
CID 131610035

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-5-formyl-3-methylbenzoate?
The IUPAC name of methyl 2-cyano-5-formyl-3-methylbenzoate (CID 131263079) is methyl 2-cyano-5-formyl-3-methylbenzoate.
What is the SMILES notation for methyl 2-cyano-5-formyl-3-methylbenzoate?
The canonical SMILES for methyl 2-cyano-5-formyl-3-methylbenzoate is COC(=O)c1cc(C=O)cc(C)c1C#N.
What is the InChIKey of methyl 2-cyano-5-formyl-3-methylbenzoate?
The InChIKey is PSCVSGUTWLSFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-7-3-8(6-13)4-9(10(7)5-12)11(14)15-2/h3-4,6H,1-2H3.
What are the key properties of methyl 2-cyano-5-formyl-3-methylbenzoate?
methyl 2-cyano-5-formyl-3-methylbenzoate has a molecular weight of 203.20 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-5-formyl-3-methylbenzoate is sourced from PubChem (CID 131263079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).