methyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate

C11H10FNO3 — CID 117319076

IUPACmethyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate
SMILESCOC(=O)c1cc(CC#N)cc(F)c1OC
InChIInChI=1S/C11H10FNO3/c1-15-10-8(11(14)16-2)5-7(3-4-13)6-9(10)12/h5-6H,3H2,1-2H3
InChIKeyIGEJAGNAXLMZTH-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.69
Rot. Bonds3

About methyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate

methyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate (PubChem CID 117319076) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is methyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate
PubChem CID117319076
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Namemethyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate
SMILESCOC(=O)c1cc(CC#N)cc(F)c1OC
InChIInChI=1S/C11H10FNO3/c1-15-10-8(11(14)16-2)5-7(3-4-13)6-9(10)12/h5-6H,3H2,1-2H3
InChIKeyIGEJAGNAXLMZTH-UHFFFAOYSA-N
XLogP1.69
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate
CID 117295477
methyl 3-fluoro-5-(hydroxymethyl)-2-methoxybenzoate
CID 117305103
methyl 5-(cyanomethyl)-2-fluorobenzoate
CID 68844953
2-(3-fluoro-4-methoxy-5-methylphenyl)acetonitrile
CID 84767810
4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
CID 117428637
methyl 5-[(E)-3-aminoprop-1-enyl]-3-fluoro-2-methoxybenzoate
CID 117350271
methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate
CID 164890888
methyl 3-cyano-5-fluoro-2-methoxybenzoate
CID 134647232
1-[3-fluoro-5-(fluoromethyl)-2-methoxyphenyl]ethanone
CID 84669284
3-fluoro-5-(fluoromethyl)-2-methoxybenzoic acid
CID 84670427
1-[3-fluoro-2-methoxy-5-(methoxymethyl)phenyl]ethanone
CID 83885726
methyl 5-(4-aminobutan-2-yl)-3-fluoro-2-methoxybenzoate
CID 117391059

Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate?
The IUPAC name of methyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate (CID 117319076) is methyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate.
What is the SMILES notation for methyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate?
The canonical SMILES for methyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate is COC(=O)c1cc(CC#N)cc(F)c1OC.
What is the InChIKey of methyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate?
The InChIKey is IGEJAGNAXLMZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c1-15-10-8(11(14)16-2)5-7(3-4-13)6-9(10)12/h5-6H,3H2,1-2H3.
What are the key properties of methyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate?
methyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate has a molecular weight of 223.20 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate is sourced from PubChem (CID 117319076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).