3-(cyanomethyl)-5-fluoro-2-hydroxybenzonitrile

C9H5FN2O — CID 131536390

IUPAC3-(cyanomethyl)-5-fluoro-2-hydroxybenzonitrile
SMILESN#CCc1cc(F)cc(C#N)c1O
InChIInChI=1S/C9H5FN2O/c10-8-3-6(1-2-11)9(13)7(4-8)5-12/h3-4,13H,1H2
InChIKeyIVQDTVVUSQGAHG-UHFFFAOYSA-N
MW176.15 g/mol
LogP1.47
Rot. Bonds1

About 3-(cyanomethyl)-5-fluoro-2-hydroxybenzonitrile

3-(cyanomethyl)-5-fluoro-2-hydroxybenzonitrile (PubChem CID 131536390) has the molecular formula C9H5FN2O and a molecular weight of 176.15 g/mol. Its IUPAC name is 3-(cyanomethyl)-5-fluoro-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-(cyanomethyl)-5-fluoro-2-hydroxybenzonitrile
PubChem CID131536390
Molecular FormulaC9H5FN2O
Molecular Weight176.15 g/mol
Exact Mass176.04
IUPAC Name3-(cyanomethyl)-5-fluoro-2-hydroxybenzonitrile
SMILESN#CCc1cc(F)cc(C#N)c1O
InChIInChI=1S/C9H5FN2O/c10-8-3-6(1-2-11)9(13)7(4-8)5-12/h3-4,13H,1H2
InChIKeyIVQDTVVUSQGAHG-UHFFFAOYSA-N
XLogP1.47
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.15
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyanomethyl)-5-fluorobenzonitrile
CID 45090709
3-bromo-5-fluoro-2-hydroxybenzonitrile
CID 23148942
5-fluoro-3-formyl-2-hydroxybenzonitrile
CID 130063153
2-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)acetonitrile
CID 84802980
2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetonitrile
CID 84793428
3-(chloromethyl)-2,5-difluorobenzonitrile
CID 130951372
2-(3-amino-6-fluoro-1-benzothiophen-4-yl)acetonitrile
CID 130820910
2-(2-amino-3-cyano-5-fluorophenyl)acetic acid
CID 171011172
3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile
CID 130062616
2-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)acetonitrile
CID 117288174
5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile
CID 171020128
4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile
CID 171031195

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-5-fluoro-2-hydroxybenzonitrile?
The IUPAC name of 3-(cyanomethyl)-5-fluoro-2-hydroxybenzonitrile (CID 131536390) is 3-(cyanomethyl)-5-fluoro-2-hydroxybenzonitrile.
What is the SMILES notation for 3-(cyanomethyl)-5-fluoro-2-hydroxybenzonitrile?
The canonical SMILES for 3-(cyanomethyl)-5-fluoro-2-hydroxybenzonitrile is N#CCc1cc(F)cc(C#N)c1O.
What is the InChIKey of 3-(cyanomethyl)-5-fluoro-2-hydroxybenzonitrile?
The InChIKey is IVQDTVVUSQGAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN2O/c10-8-3-6(1-2-11)9(13)7(4-8)5-12/h3-4,13H,1H2.
What are the key properties of 3-(cyanomethyl)-5-fluoro-2-hydroxybenzonitrile?
3-(cyanomethyl)-5-fluoro-2-hydroxybenzonitrile has a molecular weight of 176.15 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-5-fluoro-2-hydroxybenzonitrile is sourced from PubChem (CID 131536390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).