methyl 3-cyano-5-fluoro-2-formylbenzoate

C10H6FNO3 — CID 131475033

IUPACmethyl 3-cyano-5-fluoro-2-formylbenzoate
SMILESCOC(=O)c1cc(F)cc(C#N)c1C=O
InChIInChI=1S/C10H6FNO3/c1-15-10(14)8-3-7(11)2-6(4-12)9(8)5-13/h2-3,5H,1H3
InChIKeyZXXFJHVIIAULBY-UHFFFAOYSA-N
MW207.16 g/mol
LogP1.30
Rot. Bonds2

About methyl 3-cyano-5-fluoro-2-formylbenzoate

methyl 3-cyano-5-fluoro-2-formylbenzoate (PubChem CID 131475033) has the molecular formula C10H6FNO3 and a molecular weight of 207.16 g/mol. Its IUPAC name is methyl 3-cyano-5-fluoro-2-formylbenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-5-fluoro-2-formylbenzoate
PubChem CID131475033
Molecular FormulaC10H6FNO3
Molecular Weight207.16 g/mol
Exact Mass207.03
IUPAC Namemethyl 3-cyano-5-fluoro-2-formylbenzoate
SMILESCOC(=O)c1cc(F)cc(C#N)c1C=O
InChIInChI=1S/C10H6FNO3/c1-15-10(14)8-3-7(11)2-6(4-12)9(8)5-13/h2-3,5H,1H3
InChIKeyZXXFJHVIIAULBY-UHFFFAOYSA-N
XLogP1.30
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.16
LogP ≤ 51.30
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 3-cyano-2-formyl-5-(trifluoromethyl)benzoate
CID 134647393
methyl 3-cyano-5-fluoro-2-hydroxybenzoate
CID 130951356
methyl 3-cyano-5-fluoro-2-methoxybenzoate
CID 134647232
methyl 3-cyano-5-fluoro-2-nitrobenzoate
CID 134647207
methyl 2-chloro-4-cyano-3-formylbenzoate
CID 131450638
methyl 4-cyano-2-formyl-3-methylbenzoate
CID 131268945
methyl 2-cyano-5-fluoro-3-methylbenzoate
CID 131090914
ethyl 3-cyano-2-formyl-5-methoxybenzoate
CID 134643556
ethyl 3-cyano-5-(difluoromethyl)-2-formylbenzoate
CID 134642303
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
methyl 4-cyano-5-formyl-2-(trifluoromethylsulfanyl)benzoate
CID 134647423
methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate
CID 66717867

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-5-fluoro-2-formylbenzoate?
The IUPAC name of methyl 3-cyano-5-fluoro-2-formylbenzoate (CID 131475033) is methyl 3-cyano-5-fluoro-2-formylbenzoate.
What is the SMILES notation for methyl 3-cyano-5-fluoro-2-formylbenzoate?
The canonical SMILES for methyl 3-cyano-5-fluoro-2-formylbenzoate is COC(=O)c1cc(F)cc(C#N)c1C=O.
What is the InChIKey of methyl 3-cyano-5-fluoro-2-formylbenzoate?
The InChIKey is ZXXFJHVIIAULBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNO3/c1-15-10(14)8-3-7(11)2-6(4-12)9(8)5-13/h2-3,5H,1H3.
What are the key properties of methyl 3-cyano-5-fluoro-2-formylbenzoate?
methyl 3-cyano-5-fluoro-2-formylbenzoate has a molecular weight of 207.16 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-5-fluoro-2-formylbenzoate is sourced from PubChem (CID 131475033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).