3-fluoro-4-hydroxy-2-methoxybenzonitrile

C8H6FNO2 — CID 117276441

IUPAC3-fluoro-4-hydroxy-2-methoxybenzonitrile
SMILESCOc1c(C#N)ccc(O)c1F
InChIInChI=1S/C8H6FNO2/c1-12-8-5(4-10)2-3-6(11)7(8)9/h2-3,11H,1H3
InChIKeyWGVLEWYTSORNBS-UHFFFAOYSA-N
MW167.14 g/mol
LogP1.41
Rot. Bonds1

About 3-fluoro-4-hydroxy-2-methoxybenzonitrile

3-fluoro-4-hydroxy-2-methoxybenzonitrile (PubChem CID 117276441) has the molecular formula C8H6FNO2 and a molecular weight of 167.14 g/mol. Its IUPAC name is 3-fluoro-4-hydroxy-2-methoxybenzonitrile.

Molecular Properties

Compound Name3-fluoro-4-hydroxy-2-methoxybenzonitrile
PubChem CID117276441
Molecular FormulaC8H6FNO2
Molecular Weight167.14 g/mol
Exact Mass167.04
IUPAC Name3-fluoro-4-hydroxy-2-methoxybenzonitrile
SMILESCOc1c(C#N)ccc(O)c1F
InChIInChI=1S/C8H6FNO2/c1-12-8-5(4-10)2-3-6(11)7(8)9/h2-3,11H,1H3
InChIKeyWGVLEWYTSORNBS-UHFFFAOYSA-N
XLogP1.41
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.14
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,5-dimethoxynaphthalene-2,6-dicarbonitrile
CID 169050323
2,4-difluoro-3-methoxybenzonitrile
CID 3862763
3-hydroxy-2-methoxy-4-methylbenzonitrile
CID 117276163
4-fluoro-2-methoxybenzene-1,3-dicarbonitrile
CID 118901962
3-fluoro-4-isothiocyanato-2-methoxybenzonitrile
CID 88857025
4-bromo-3-hydroxy-2-methoxybenzonitrile
CID 117328110
3-fluoro-2-methoxy-4-methylphenol
CID 164891079
3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile
CID 171020200
2-fluoro-4-hydroxy-3-methylsulfanylbenzonitrile
CID 117279402
2-fluoro-4-hydroxy-3-iodobenzonitrile
CID 66988798
2,3-dimethoxy-4-(trifluoromethyl)benzonitrile
CID 117333541
2,4-dimethoxy-3-methylsulfanylbenzonitrile
CID 117298729

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-hydroxy-2-methoxybenzonitrile?
The IUPAC name of 3-fluoro-4-hydroxy-2-methoxybenzonitrile (CID 117276441) is 3-fluoro-4-hydroxy-2-methoxybenzonitrile.
What is the SMILES notation for 3-fluoro-4-hydroxy-2-methoxybenzonitrile?
The canonical SMILES for 3-fluoro-4-hydroxy-2-methoxybenzonitrile is COc1c(C#N)ccc(O)c1F.
What is the InChIKey of 3-fluoro-4-hydroxy-2-methoxybenzonitrile?
The InChIKey is WGVLEWYTSORNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO2/c1-12-8-5(4-10)2-3-6(11)7(8)9/h2-3,11H,1H3.
What are the key properties of 3-fluoro-4-hydroxy-2-methoxybenzonitrile?
3-fluoro-4-hydroxy-2-methoxybenzonitrile has a molecular weight of 167.14 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-hydroxy-2-methoxybenzonitrile is sourced from PubChem (CID 117276441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).