4-[(5-fluoro-1-hydroxy-7-methylisoindol-2-yl)methyl]benzonitrile

C17H13FN2O — CID 90838411

IUPAC4-[(5-fluoro-1-hydroxy-7-methylisoindol-2-yl)methyl]benzonitrile
SMILESCc1cc(F)cc2cn(Cc3ccc(C#N)cc3)c(O)c12
InChIInChI=1S/C17H13FN2O/c1-11-6-15(18)7-14-10-20(17(21)16(11)14)9-13-4-2-12(8-19)3-5-13/h2-7,10,21H,9H2,1H3
InChIKeySVZIOGAGPLALBQ-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.71
Rot. Bonds2

About 4-[(5-fluoro-1-hydroxy-7-methylisoindol-2-yl)methyl]benzonitrile

4-[(5-fluoro-1-hydroxy-7-methylisoindol-2-yl)methyl]benzonitrile (PubChem CID 90838411) has the molecular formula C17H13FN2O and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-[(5-fluoro-1-hydroxy-7-methylisoindol-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-fluoro-1-hydroxy-7-methylisoindol-2-yl)methyl]benzonitrile
PubChem CID90838411
Molecular FormulaC17H13FN2O
Molecular Weight280.30 g/mol
Exact Mass280.10
IUPAC Name4-[(5-fluoro-1-hydroxy-7-methylisoindol-2-yl)methyl]benzonitrile
SMILESCc1cc(F)cc2cn(Cc3ccc(C#N)cc3)c(O)c12
InChIInChI=1S/C17H13FN2O/c1-11-6-15(18)7-14-10-20(17(21)16(11)14)9-13-4-2-12(8-19)3-5-13/h2-7,10,21H,9H2,1H3
InChIKeySVZIOGAGPLALBQ-UHFFFAOYSA-N
XLogP3.71
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[5-Fluoro-4-(2-hydroxypropan-2-yl)-3-pyridinyl]naphthalene-2-carbonitrile
CID 69937864
CID 88950501
CID 88950501
2-[(4-Chlorophenyl)methyl]-5-fluoro-7-methylisoindol-1-ol
CID 90687564
6-Fluoro-2-[(4-fluorophenyl)methyl]-7-methylisoindol-1-ol
CID 90705871
7-Chloro-2-[(4-fluorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]isoindol-1-ol
CID 90719863
5-[2-(3,4-difluorophenyl)ethynyl]-2H-isoindol-1-ol
CID 90731778
2-[(4-Fluorophenyl)methyl]-7-iodoisoindol-1-ol
CID 90733817
5-Chloro-2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)isoindol-1-ol
CID 90735585
2-[(4-Chlorophenyl)methyl]-6-fluoro-3-hydroxyisoindole-4-carbonitrile
CID 90740610
5-bromo-2-[(1R)-1-(4-fluorophenyl)ethyl]-7-methylisoindol-1-ol
CID 90761158
7-Chloro-2-[(4,4-difluorocyclohexyl)methyl]-1-hydroxyisoindole-5-carbonitrile
CID 90765142
2-[[4-(Trifluoromethyl)phenyl]methyl]isoindol-1-ol
CID 90773222

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-1-hydroxy-7-methylisoindol-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[(5-fluoro-1-hydroxy-7-methylisoindol-2-yl)methyl]benzonitrile (CID 90838411) is 4-[(5-fluoro-1-hydroxy-7-methylisoindol-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(5-fluoro-1-hydroxy-7-methylisoindol-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(5-fluoro-1-hydroxy-7-methylisoindol-2-yl)methyl]benzonitrile is Cc1cc(F)cc2cn(Cc3ccc(C#N)cc3)c(O)c12.
What is the InChIKey of 4-[(5-fluoro-1-hydroxy-7-methylisoindol-2-yl)methyl]benzonitrile?
The InChIKey is SVZIOGAGPLALBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O/c1-11-6-15(18)7-14-10-20(17(21)16(11)14)9-13-4-2-12(8-19)3-5-13/h2-7,10,21H,9H2,1H3.
What are the key properties of 4-[(5-fluoro-1-hydroxy-7-methylisoindol-2-yl)methyl]benzonitrile?
4-[(5-fluoro-1-hydroxy-7-methylisoindol-2-yl)methyl]benzonitrile has a molecular weight of 280.30 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-1-hydroxy-7-methylisoindol-2-yl)methyl]benzonitrile is sourced from PubChem (CID 90838411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).