5-[(5-amino-3-oxo-1H-isoindol-2-yl)methyl]-2-fluorobenzonitrile

C16H12FN3O — CID 107886460

IUPAC5-[(5-amino-3-oxo-1H-isoindol-2-yl)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CN2Cc3ccc(N)cc3C2=O)ccc1F
InChIInChI=1S/C16H12FN3O/c17-15-4-1-10(5-12(15)7-18)8-20-9-11-2-3-13(19)6-14(11)16(20)21/h1-6H,8-9,19H2
InChIKeyRDADESNGHDARMG-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.44
Rot. Bonds2

About 5-[(5-amino-3-oxo-1H-isoindol-2-yl)methyl]-2-fluorobenzonitrile

5-[(5-amino-3-oxo-1H-isoindol-2-yl)methyl]-2-fluorobenzonitrile (PubChem CID 107886460) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is 5-[(5-amino-3-oxo-1H-isoindol-2-yl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(5-amino-3-oxo-1H-isoindol-2-yl)methyl]-2-fluorobenzonitrile
PubChem CID107886460
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name5-[(5-amino-3-oxo-1H-isoindol-2-yl)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CN2Cc3ccc(N)cc3C2=O)ccc1F
InChIInChI=1S/C16H12FN3O/c17-15-4-1-10(5-12(15)7-18)8-20-9-11-2-3-13(19)6-14(11)16(20)21/h1-6H,8-9,19H2
InChIKeyRDADESNGHDARMG-UHFFFAOYSA-N
XLogP2.44
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[(6-aminoindol-1-yl)methyl]-2-fluorobenzonitrile
CID 107880798
5-[(5-aminoindol-1-yl)methyl]-2-fluorobenzonitrile
CID 107880796
6-amino-2-[(5-fluoro-2-methylphenyl)methyl]-3H-isoindol-1-one
CID 105374797
2-[(4-aminophenyl)methyl]-3H-isoindol-1-one
CID 171099750
5-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107881969
7-amino-2-[(3,5-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 105403399
6-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one
CID 112591350
5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile
CID 107880903
3-[[5-(diaminomethyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile
CID 134549882
6-amino-2-[(3-methyl-2-pyridinyl)methyl]-3H-isoindol-1-one
CID 112651266
1-[(3-cyano-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 114012420
5-[(2,5-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107881941

Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-3-oxo-1H-isoindol-2-yl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(5-amino-3-oxo-1H-isoindol-2-yl)methyl]-2-fluorobenzonitrile (CID 107886460) is 5-[(5-amino-3-oxo-1H-isoindol-2-yl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(5-amino-3-oxo-1H-isoindol-2-yl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(5-amino-3-oxo-1H-isoindol-2-yl)methyl]-2-fluorobenzonitrile is N#Cc1cc(CN2Cc3ccc(N)cc3C2=O)ccc1F.
What is the InChIKey of 5-[(5-amino-3-oxo-1H-isoindol-2-yl)methyl]-2-fluorobenzonitrile?
The InChIKey is RDADESNGHDARMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O/c17-15-4-1-10(5-12(15)7-18)8-20-9-11-2-3-13(19)6-14(11)16(20)21/h1-6H,8-9,19H2.
What are the key properties of 5-[(5-amino-3-oxo-1H-isoindol-2-yl)methyl]-2-fluorobenzonitrile?
5-[(5-amino-3-oxo-1H-isoindol-2-yl)methyl]-2-fluorobenzonitrile has a molecular weight of 281.29 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-3-oxo-1H-isoindol-2-yl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107886460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).