methyl 6-cyano-3-fluoro-2-methylbenzoate

C10H8FNO2 — CID 130925173

IUPACmethyl 6-cyano-3-fluoro-2-methylbenzoate
SMILESCOC(=O)c1c(C#N)ccc(F)c1C
InChIInChI=1S/C10H8FNO2/c1-6-8(11)4-3-7(5-12)9(6)10(13)14-2/h3-4H,1-2H3
InChIKeyQPAKRDSJEWYIDS-UHFFFAOYSA-N
MW193.18 g/mol
LogP1.79
Rot. Bonds1

About methyl 6-cyano-3-fluoro-2-methylbenzoate

methyl 6-cyano-3-fluoro-2-methylbenzoate (PubChem CID 130925173) has the molecular formula C10H8FNO2 and a molecular weight of 193.18 g/mol. Its IUPAC name is methyl 6-cyano-3-fluoro-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 6-cyano-3-fluoro-2-methylbenzoate
PubChem CID130925173
Molecular FormulaC10H8FNO2
Molecular Weight193.18 g/mol
Exact Mass193.05
IUPAC Namemethyl 6-cyano-3-fluoro-2-methylbenzoate
SMILESCOC(=O)c1c(C#N)ccc(F)c1C
InChIInChI=1S/C10H8FNO2/c1-6-8(11)4-3-7(5-12)9(6)10(13)14-2/h3-4H,1-2H3
InChIKeyQPAKRDSJEWYIDS-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 6-cyano-2,3-diiodobenzoate
CID 130923706
methyl 6-cyano-2-formyl-3-methylbenzoate
CID 131263068
methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate
CID 134647662
methyl 6-cyano-2,3-diethylbenzoate
CID 134613355
methyl 6-cyano-2-methoxy-3-sulfanylbenzoate
CID 134647877
methyl 3-chloro-6-cyano-2-iodobenzoate
CID 130980799
ethyl 6-cyano-3-fluoro-2-iodobenzoate
CID 131531974
methyl 3-amino-4-cyano-1-(4-fluoro-3-methoxycarbonyl-2-methylphenyl)pyrrole-2-carboxylate
CID 168549566
methyl 6-fluoro-3-hydroxy-2-methylbenzoate
CID 131370787
methyl 2-bromo-6-cyanobenzoate
CID 91882284
methyl 6-cyano-3-formyl-2-hydroxybenzoate
CID 131610965
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-3-fluoro-2-methylbenzoate?
The IUPAC name of methyl 6-cyano-3-fluoro-2-methylbenzoate (CID 130925173) is methyl 6-cyano-3-fluoro-2-methylbenzoate.
What is the SMILES notation for methyl 6-cyano-3-fluoro-2-methylbenzoate?
The canonical SMILES for methyl 6-cyano-3-fluoro-2-methylbenzoate is COC(=O)c1c(C#N)ccc(F)c1C.
What is the InChIKey of methyl 6-cyano-3-fluoro-2-methylbenzoate?
The InChIKey is QPAKRDSJEWYIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO2/c1-6-8(11)4-3-7(5-12)9(6)10(13)14-2/h3-4H,1-2H3.
What are the key properties of methyl 6-cyano-3-fluoro-2-methylbenzoate?
methyl 6-cyano-3-fluoro-2-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 6-cyano-3-fluoro-2-methylbenzoate is sourced from PubChem (CID 130925173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).