3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile

C9H8FNO3 — CID 117286568

IUPAC3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile
SMILESCOc1cc(F)c(O)c(C#N)c1OC
InChIInChI=1S/C9H8FNO3/c1-13-7-3-6(10)8(12)5(4-11)9(7)14-2/h3,12H,1-2H3
InChIKeyDBOBLZBVSVEGNE-UHFFFAOYSA-N
MW197.16 g/mol
LogP1.42
Rot. Bonds2

About 3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile

3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile (PubChem CID 117286568) has the molecular formula C9H8FNO3 and a molecular weight of 197.16 g/mol. Its IUPAC name is 3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile.

Molecular Properties

Compound Name3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile
PubChem CID117286568
Molecular FormulaC9H8FNO3
Molecular Weight197.16 g/mol
Exact Mass197.05
IUPAC Name3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile
SMILESCOc1cc(F)c(O)c(C#N)c1OC
InChIInChI=1S/C9H8FNO3/c1-13-7-3-6(10)8(12)5(4-11)9(7)14-2/h3,12H,1-2H3
InChIKeyDBOBLZBVSVEGNE-UHFFFAOYSA-N
XLogP1.42
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-2-hydroxy-3-methoxybenzonitrile
CID 117276436
3,4,5-trimethoxybenzene-1,2-dicarbonitrile
CID 162965127
5-bromo-2,3-dimethoxy-6-methylbenzonitrile
CID 117393170
2,3-dimethoxynaphthalene-1-carbonitrile
CID 177120866
3-bromo-2-hydroxy-4,5-dimethoxybenzonitrile
CID 117398262
2-bromo-4-fluoro-6-methoxybenzene-1,3-diol
CID 84699811
2-(4-fluoro-5-hydroxy-2-methoxyphenyl)acetonitrile
CID 117278527
4-amino-3-hydroxy-6-methoxybenzene-1,2-dicarbonitrile
CID 605092
CID 155744787
CID 155744787
6-bromo-4-fluoro-2,3-dimethoxybenzonitrile
CID 117403749
3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117361952
4-acetyl-2-fluoro-6-methoxybenzonitrile
CID 131590815

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile?
The IUPAC name of 3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile (CID 117286568) is 3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile.
What is the SMILES notation for 3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile?
The canonical SMILES for 3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile is COc1cc(F)c(O)c(C#N)c1OC.
What is the InChIKey of 3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile?
The InChIKey is DBOBLZBVSVEGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO3/c1-13-7-3-6(10)8(12)5(4-11)9(7)14-2/h3,12H,1-2H3.
What are the key properties of 3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile?
3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile has a molecular weight of 197.16 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile is sourced from PubChem (CID 117286568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).