3-(cyanomethyl)-2-fluoro-4-hydroxybenzonitrile

C9H5FN2O — CID 171020824

IUPAC3-(cyanomethyl)-2-fluoro-4-hydroxybenzonitrile
SMILESN#CCc1c(O)ccc(C#N)c1F
InChIInChI=1S/C9H5FN2O/c10-9-6(5-12)1-2-8(13)7(9)3-4-11/h1-2,13H,3H2
InChIKeyVDCYZDBOMKOJGT-UHFFFAOYSA-N
MW176.15 g/mol
LogP1.47
Rot. Bonds1

About 3-(cyanomethyl)-2-fluoro-4-hydroxybenzonitrile

3-(cyanomethyl)-2-fluoro-4-hydroxybenzonitrile (PubChem CID 171020824) has the molecular formula C9H5FN2O and a molecular weight of 176.15 g/mol. Its IUPAC name is 3-(cyanomethyl)-2-fluoro-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-(cyanomethyl)-2-fluoro-4-hydroxybenzonitrile
PubChem CID171020824
Molecular FormulaC9H5FN2O
Molecular Weight176.15 g/mol
Exact Mass176.04
IUPAC Name3-(cyanomethyl)-2-fluoro-4-hydroxybenzonitrile
SMILESN#CCc1c(O)ccc(C#N)c1F
InChIInChI=1S/C9H5FN2O/c10-9-6(5-12)1-2-8(13)7(9)3-4-11/h1-2,13H,3H2
InChIKeyVDCYZDBOMKOJGT-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

Analyze 3-(cyanomethyl)-2-fluoro-4-hydroxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chloro-2-fluoro-6-hydroxyphenyl)acetonitrile
CID 84769845
2-(cyanomethyl)-3,4-difluorobenzonitrile
CID 130896726
2-fluoro-4-hydroxy-3-iodobenzonitrile
CID 66988798
2-fluoro-4-hydroxy-3-methylsulfanylbenzonitrile
CID 117279402
3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile
CID 162523513
2-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile
CID 84793427
2-(2-chloro-6-hydroxy-3-methylphenyl)acetonitrile
CID 84768638
4-(cyanomethyl)-2,5-difluorobenzene-1,3-dicarbonitrile
CID 169121751
3-fluoro-4-hydroxy-2-methoxybenzonitrile
CID 117276441
2-(3-chloro-2,6-difluorophenyl)acetonitrile
CID 2773576
4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-(hydroxymethyl)benzonitrile
CID 172835562
[2-(cyanomethyl)-3-hydroxyphenyl]boronic acid
CID 68542608

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-2-fluoro-4-hydroxybenzonitrile?
The IUPAC name of 3-(cyanomethyl)-2-fluoro-4-hydroxybenzonitrile (CID 171020824) is 3-(cyanomethyl)-2-fluoro-4-hydroxybenzonitrile.
What is the SMILES notation for 3-(cyanomethyl)-2-fluoro-4-hydroxybenzonitrile?
The canonical SMILES for 3-(cyanomethyl)-2-fluoro-4-hydroxybenzonitrile is N#CCc1c(O)ccc(C#N)c1F.
What is the InChIKey of 3-(cyanomethyl)-2-fluoro-4-hydroxybenzonitrile?
The InChIKey is VDCYZDBOMKOJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN2O/c10-9-6(5-12)1-2-8(13)7(9)3-4-11/h1-2,13H,3H2.
What are the key properties of 3-(cyanomethyl)-2-fluoro-4-hydroxybenzonitrile?
3-(cyanomethyl)-2-fluoro-4-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)-2-fluoro-4-hydroxybenzonitrile is sourced from PubChem (CID 171020824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).