4-(2-fluoro-3-pyridinyl)-2,3-dihydroisoindol-1-one

C13H9FN2O — CID 175996445

IUPAC4-(2-fluoro-3-pyridinyl)-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c1cccc2-c1cccnc1F
InChIInChI=1S/C13H9FN2O/c14-12-9(5-2-6-15-12)8-3-1-4-10-11(8)7-16-13(10)17/h1-6H,7H2,(H,16,17)
InChIKeyGAYILLNSVSZRQB-UHFFFAOYSA-N
MW228.23 g/mol
LogP2.13
Rot. Bonds1

About 4-(2-fluoro-3-pyridinyl)-2,3-dihydroisoindol-1-one

4-(2-fluoro-3-pyridinyl)-2,3-dihydroisoindol-1-one (PubChem CID 175996445) has the molecular formula C13H9FN2O and a molecular weight of 228.23 g/mol. Its IUPAC name is 4-(2-fluoro-3-pyridinyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-(2-fluoro-3-pyridinyl)-2,3-dihydroisoindol-1-one
PubChem CID175996445
Molecular FormulaC13H9FN2O
Molecular Weight228.23 g/mol
Exact Mass228.07
IUPAC Name4-(2-fluoro-3-pyridinyl)-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c1cccc2-c1cccnc1F
InChIInChI=1S/C13H9FN2O/c14-12-9(5-2-6-15-12)8-3-1-4-10-11(8)7-16-13(10)17/h1-6H,7H2,(H,16,17)
InChIKeyGAYILLNSVSZRQB-UHFFFAOYSA-N
XLogP2.13
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-3-pyridinyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-(2-fluoro-3-pyridinyl)-2,3-dihydroisoindol-1-one (CID 175996445) is 4-(2-fluoro-3-pyridinyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-(2-fluoro-3-pyridinyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-(2-fluoro-3-pyridinyl)-2,3-dihydroisoindol-1-one is O=C1NCc2c1cccc2-c1cccnc1F.
What is the InChIKey of 4-(2-fluoro-3-pyridinyl)-2,3-dihydroisoindol-1-one?
The InChIKey is GAYILLNSVSZRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O/c14-12-9(5-2-6-15-12)8-3-1-4-10-11(8)7-16-13(10)17/h1-6H,7H2,(H,16,17).
What are the key properties of 4-(2-fluoro-3-pyridinyl)-2,3-dihydroisoindol-1-one?
4-(2-fluoro-3-pyridinyl)-2,3-dihydroisoindol-1-one has a molecular weight of 228.23 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-3-pyridinyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 175996445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).