methyl 3-cyano-2-fluorobenzoate

C9H6FNO2 — CID 91882344

IUPACmethyl 3-cyano-2-fluorobenzoate
SMILESCOC(=O)c1cccc(C#N)c1F
InChIInChI=1S/C9H6FNO2/c1-13-9(12)7-4-2-3-6(5-11)8(7)10/h2-4H,1H3
InChIKeyPZSUQLDWCGDHNO-UHFFFAOYSA-N
MW179.15 g/mol
LogP1.48
Rot. Bonds1

About methyl 3-cyano-2-fluorobenzoate

methyl 3-cyano-2-fluorobenzoate (PubChem CID 91882344) has the molecular formula C9H6FNO2 and a molecular weight of 179.15 g/mol. Its IUPAC name is methyl 3-cyano-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-fluorobenzoate
PubChem CID91882344
Molecular FormulaC9H6FNO2
Molecular Weight179.15 g/mol
Exact Mass179.04
IUPAC Namemethyl 3-cyano-2-fluorobenzoate
SMILESCOC(=O)c1cccc(C#N)c1F
InChIInChI=1S/C9H6FNO2/c1-13-9(12)7-4-2-3-6(5-11)8(7)10/h2-4H,1H3
InChIKeyPZSUQLDWCGDHNO-UHFFFAOYSA-N
XLogP1.48
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-fluorobenzoate
CID 118078399
3-cyano-2-methoxycarbonylbenzoic acid
CID 91882336
methyl 3-cyano-4-fluoronaphthalene-1-carboxylate
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methyl 3-cyano-2-propan-2-yloxybenzoate
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2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
CID 91882348
methyl 3-cyano-2-propoxybenzoate
CID 70107725
methyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate
CID 170471785
methyl 8-(3-cyano-2-fluorophenyl)naphthalene-2-carboxylate
CID 70227715
methyl 3-cyano-2-fluoro-4-methoxybenzoate
CID 134647147
methyl 2-(3-bromopropanoyl)-6-cyanobenzoate
CID 134649369
3-(3-cyano-2-fluorophenyl)-2-methoxybenzoic acid
CID 53226109
methyl 2-fluoro-3-propanoylbenzoate
CID 178189126

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-fluorobenzoate?
The IUPAC name of methyl 3-cyano-2-fluorobenzoate (CID 91882344) is methyl 3-cyano-2-fluorobenzoate.
What is the SMILES notation for methyl 3-cyano-2-fluorobenzoate?
The canonical SMILES for methyl 3-cyano-2-fluorobenzoate is COC(=O)c1cccc(C#N)c1F.
What is the InChIKey of methyl 3-cyano-2-fluorobenzoate?
The InChIKey is PZSUQLDWCGDHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO2/c1-13-9(12)7-4-2-3-6(5-11)8(7)10/h2-4H,1H3.
What are the key properties of methyl 3-cyano-2-fluorobenzoate?
methyl 3-cyano-2-fluorobenzoate has a molecular weight of 179.15 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-fluorobenzoate is sourced from PubChem (CID 91882344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).