methyl 3-cyano-5-fluoro-2-hydroxybenzoate

C9H6FNO3 — CID 130951356

IUPACmethyl 3-cyano-5-fluoro-2-hydroxybenzoate
SMILESCOC(=O)c1cc(F)cc(C#N)c1O
InChIInChI=1S/C9H6FNO3/c1-14-9(13)7-3-6(10)2-5(4-11)8(7)12/h2-3,12H,1H3
InChIKeyGZEZEALLNXYEGC-UHFFFAOYSA-N
MW195.15 g/mol
LogP1.19
Rot. Bonds1

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

methyl 3-cyano-5-fluoro-2-hydroxybenzoate (PubChem CID 130951356) has the molecular formula C9H6FNO3 and a molecular weight of 195.15 g/mol. Its IUPAC name is methyl 3-cyano-5-fluoro-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-5-fluoro-2-hydroxybenzoate
PubChem CID130951356
Molecular FormulaC9H6FNO3
Molecular Weight195.15 g/mol
Exact Mass195.03
IUPAC Namemethyl 3-cyano-5-fluoro-2-hydroxybenzoate
SMILESCOC(=O)c1cc(F)cc(C#N)c1O
InChIInChI=1S/C9H6FNO3/c1-14-9(13)7-3-6(10)2-5(4-11)8(7)12/h2-3,12H,1H3
InChIKeyGZEZEALLNXYEGC-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 3-cyano-5-fluoro-2-methoxybenzoate
CID 134647232
methyl 3-cyano-5-fluoro-2-formylbenzoate
CID 131475033
methyl 3-cyano-5-fluoro-2-nitrobenzoate
CID 134647207
methyl 3-cyano-5-(difluoromethoxy)-2-hydroxybenzoate
CID 134646573
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 2-cyano-5-fluoro-3-methylbenzoate
CID 131090914
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate
CID 66717867
methyl 2,5-dichloro-4-cyanobenzoate
CID 131028079
methyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate
CID 131470650
methyl 3-(chloromethyl)-2-cyano-5-fluorobenzoate
CID 131573959
methyl 2-cyano-4-fluoro-5-nitrobenzoate
CID 134647263

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-5-fluoro-2-hydroxybenzoate?
The IUPAC name of methyl 3-cyano-5-fluoro-2-hydroxybenzoate (CID 130951356) is methyl 3-cyano-5-fluoro-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-cyano-5-fluoro-2-hydroxybenzoate?
The canonical SMILES for methyl 3-cyano-5-fluoro-2-hydroxybenzoate is COC(=O)c1cc(F)cc(C#N)c1O.
What is the InChIKey of methyl 3-cyano-5-fluoro-2-hydroxybenzoate?
The InChIKey is GZEZEALLNXYEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO3/c1-14-9(13)7-3-6(10)2-5(4-11)8(7)12/h2-3,12H,1H3.
What are the key properties of methyl 3-cyano-5-fluoro-2-hydroxybenzoate?
methyl 3-cyano-5-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-5-fluoro-2-hydroxybenzoate is sourced from PubChem (CID 130951356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).