methyl 2-cyano-5-fluoro-3-methylbenzoate

C10H8FNO2 — CID 131090914

IUPACmethyl 2-cyano-5-fluoro-3-methylbenzoate
SMILESCOC(=O)c1cc(F)cc(C)c1C#N
InChIInChI=1S/C10H8FNO2/c1-6-3-7(11)4-8(9(6)5-12)10(13)14-2/h3-4H,1-2H3
InChIKeyBCURYYBOSYIGKN-UHFFFAOYSA-N
MW193.18 g/mol
LogP1.79
Rot. Bonds1

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

methyl 2-cyano-5-fluoro-3-methylbenzoate (PubChem CID 131090914) has the molecular formula C10H8FNO2 and a molecular weight of 193.18 g/mol. Its IUPAC name is methyl 2-cyano-5-fluoro-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-5-fluoro-3-methylbenzoate
PubChem CID131090914
Molecular FormulaC10H8FNO2
Molecular Weight193.18 g/mol
Exact Mass193.05
IUPAC Namemethyl 2-cyano-5-fluoro-3-methylbenzoate
SMILESCOC(=O)c1cc(F)cc(C)c1C#N
InChIInChI=1S/C10H8FNO2/c1-6-3-7(11)4-8(9(6)5-12)10(13)14-2/h3-4H,1-2H3
InChIKeyBCURYYBOSYIGKN-UHFFFAOYSA-N
XLogP1.79
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate
CID 134646972
methyl 3-(chloromethyl)-2-cyano-5-fluorobenzoate
CID 131573959
methyl 2-cyano-5-formyl-3-methylbenzoate
CID 131263079
methyl 2-cyano-3-methyl-5-nitrobenzoate
CID 134648110
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
methyl 3-cyano-5-fluoro-2-hydroxybenzoate
CID 130951356
methyl 3-cyano-5-fluoro-2-methoxybenzoate
CID 134647232
methyl 3-cyano-4-methyl-2-sulfanylbenzoate
CID 130779310
ethyl 2-cyano-3-ethyl-5-fluorobenzoate
CID 134643124
methyl 3-cyano-5-fluoro-2-formylbenzoate
CID 131475033
methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
methyl 3-cyano-5-fluoro-2-nitrobenzoate
CID 134647207

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-5-fluoro-3-methylbenzoate?
The IUPAC name of methyl 2-cyano-5-fluoro-3-methylbenzoate (CID 131090914) is methyl 2-cyano-5-fluoro-3-methylbenzoate.
What is the SMILES notation for methyl 2-cyano-5-fluoro-3-methylbenzoate?
The canonical SMILES for methyl 2-cyano-5-fluoro-3-methylbenzoate is COC(=O)c1cc(F)cc(C)c1C#N.
What is the InChIKey of methyl 2-cyano-5-fluoro-3-methylbenzoate?
The InChIKey is BCURYYBOSYIGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO2/c1-6-3-7(11)4-8(9(6)5-12)10(13)14-2/h3-4H,1-2H3.
What are the key properties of methyl 2-cyano-5-fluoro-3-methylbenzoate?
methyl 2-cyano-5-fluoro-3-methylbenzoate has a molecular weight of 193.18 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-5-fluoro-3-methylbenzoate is sourced from PubChem (CID 131090914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).