methyl 3-cyano-4-fluoro-2-hydroxybenzoate

C9H6FNO3 — CID 131165349

IUPACmethyl 3-cyano-4-fluoro-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(F)c(C#N)c1O
InChIInChI=1S/C9H6FNO3/c1-14-9(13)5-2-3-7(10)6(4-11)8(5)12/h2-3,12H,1H3
InChIKeyMEGUXWPTJFAFTF-UHFFFAOYSA-N
MW195.15 g/mol
LogP1.19
Rot. Bonds1

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

methyl 3-cyano-4-fluoro-2-hydroxybenzoate (PubChem CID 131165349) has the molecular formula C9H6FNO3 and a molecular weight of 195.15 g/mol. Its IUPAC name is methyl 3-cyano-4-fluoro-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-4-fluoro-2-hydroxybenzoate
PubChem CID131165349
Molecular FormulaC9H6FNO3
Molecular Weight195.15 g/mol
Exact Mass195.03
IUPAC Namemethyl 3-cyano-4-fluoro-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(F)c(C#N)c1O
InChIInChI=1S/C9H6FNO3/c1-14-9(13)5-2-3-7(10)6(4-11)8(5)12/h2-3,12H,1H3
InChIKeyMEGUXWPTJFAFTF-UHFFFAOYSA-N
XLogP1.19
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.15
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-cyano-4-fluoro-3-methoxybenzoate
CID 134649611
methyl 3-cyano-4-fluoro-2-(trifluoromethylsulfanyl)benzoate
CID 134647336
methyl 3-cyano-2-fluoro-4-methoxybenzoate
CID 134647147
6-fluoro-2-hydroxy-3-methoxybenzonitrile
CID 117276436
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
3,6-difluoro-2-hydroxybenzonitrile
CID 45083150
methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate
CID 131462429
methyl 2-(2-cyano-3-fluorophenoxy)-4-fluorobenzoate
CID 67227369
methyl 3-cyano-2-fluoro-4-phenylbenzoate
CID 170991801
6-fluoro-2-hydroxy-3-methylbenzonitrile
CID 88974968
methyl 2-cyano-4-hydroxy-3-(trifluoromethylsulfanyl)benzoate
CID 134647637
methyl 3-cyano-2-formyl-4-hydroxybenzoate
CID 131610035

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-fluoro-2-hydroxybenzoate?
The IUPAC name of methyl 3-cyano-4-fluoro-2-hydroxybenzoate (CID 131165349) is methyl 3-cyano-4-fluoro-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-cyano-4-fluoro-2-hydroxybenzoate?
The canonical SMILES for methyl 3-cyano-4-fluoro-2-hydroxybenzoate is COC(=O)c1ccc(F)c(C#N)c1O.
What is the InChIKey of methyl 3-cyano-4-fluoro-2-hydroxybenzoate?
The InChIKey is MEGUXWPTJFAFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO3/c1-14-9(13)5-2-3-7(10)6(4-11)8(5)12/h2-3,12H,1H3.
What are the key properties of methyl 3-cyano-4-fluoro-2-hydroxybenzoate?
methyl 3-cyano-4-fluoro-2-hydroxybenzoate has a molecular weight of 195.15 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-fluoro-2-hydroxybenzoate is sourced from PubChem (CID 131165349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).