methyl 3-cyano-2-fluoro-4-methoxybenzoate

C10H8FNO3 — CID 134647147

IUPACmethyl 3-cyano-2-fluoro-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(C#N)c1F
InChIInChI=1S/C10H8FNO3/c1-14-8-4-3-6(10(13)15-2)9(11)7(8)5-12/h3-4H,1-2H3
InChIKeyYXEXIFQQOGLLNK-UHFFFAOYSA-N
MW209.18 g/mol
LogP1.49
Rot. Bonds2

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

methyl 3-cyano-2-fluoro-4-methoxybenzoate (PubChem CID 134647147) has the molecular formula C10H8FNO3 and a molecular weight of 209.18 g/mol. Its IUPAC name is methyl 3-cyano-2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-fluoro-4-methoxybenzoate
PubChem CID134647147
Molecular FormulaC10H8FNO3
Molecular Weight209.18 g/mol
Exact Mass209.05
IUPAC Namemethyl 3-cyano-2-fluoro-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(C#N)c1F
InChIInChI=1S/C10H8FNO3/c1-14-8-4-3-6(10(13)15-2)9(11)7(8)5-12/h3-4H,1-2H3
InChIKeyYXEXIFQQOGLLNK-UHFFFAOYSA-N
XLogP1.49
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-cyano-3,4-dimethoxybenzoate
CID 134647076
methyl 2-cyano-3-ethyl-4-methoxybenzoate
CID 134614049
methyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate
CID 134648088
methyl 3-amino-2-fluoro-4-methoxybenzoate
CID 84668671
methyl 2-cyano-4-fluoro-3-methoxybenzoate
CID 134649611
methyl 3-cyano-2-fluoro-4-phenylbenzoate
CID 170991801
methyl 3-cyano-4-fluoro-2-hydroxybenzoate
CID 131165349
methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate
CID 134646239
2-fluoro-6-methoxy-3-sulfanylbenzonitrile
CID 171022670
methyl 3-cyano-2-fluorobenzoate
CID 91882344
methyl 3-fluoro-4-methoxy-2-methylsulfanylbenzoate
CID 163198181
2-acetyl-3-fluoro-6-methoxybenzonitrile
CID 83410546

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-fluoro-4-methoxybenzoate?
The IUPAC name of methyl 3-cyano-2-fluoro-4-methoxybenzoate (CID 134647147) is methyl 3-cyano-2-fluoro-4-methoxybenzoate.
What is the SMILES notation for methyl 3-cyano-2-fluoro-4-methoxybenzoate?
The canonical SMILES for methyl 3-cyano-2-fluoro-4-methoxybenzoate is COC(=O)c1ccc(OC)c(C#N)c1F.
What is the InChIKey of methyl 3-cyano-2-fluoro-4-methoxybenzoate?
The InChIKey is YXEXIFQQOGLLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO3/c1-14-8-4-3-6(10(13)15-2)9(11)7(8)5-12/h3-4H,1-2H3.
What are the key properties of methyl 3-cyano-2-fluoro-4-methoxybenzoate?
methyl 3-cyano-2-fluoro-4-methoxybenzoate has a molecular weight of 209.18 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-fluoro-4-methoxybenzoate is sourced from PubChem (CID 134647147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).