4-fluoro-2,3-dihydro-1H-isoindole-1-carboxylic acid

C9H8FNO2 — CID 123900089

IUPAC4-fluoro-2,3-dihydro-1H-isoindole-1-carboxylic acid
SMILESO=C(O)C1NCc2c(F)cccc21
InChIInChI=1S/C9H8FNO2/c10-7-3-1-2-5-6(7)4-11-8(5)9(12)13/h1-3,8,11H,4H2,(H,12,13)
InChIKeyIPZWALHSWCHXNT-UHFFFAOYSA-N
MW181.17 g/mol
LogP1.05
Rot. Bonds1

About 4-fluoro-2,3-dihydro-1H-isoindole-1-carboxylic acid

4-fluoro-2,3-dihydro-1H-isoindole-1-carboxylic acid (PubChem CID 123900089) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is 4-fluoro-2,3-dihydro-1H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-2,3-dihydro-1H-isoindole-1-carboxylic acid
PubChem CID123900089
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name4-fluoro-2,3-dihydro-1H-isoindole-1-carboxylic acid
SMILESO=C(O)C1NCc2c(F)cccc21
InChIInChI=1S/C9H8FNO2/c10-7-3-1-2-5-6(7)4-11-8(5)9(12)13/h1-3,8,11H,4H2,(H,12,13)
InChIKeyIPZWALHSWCHXNT-UHFFFAOYSA-N
XLogP1.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The IUPAC name of 4-fluoro-2,3-dihydro-1H-isoindole-1-carboxylic acid (CID 123900089) is 4-fluoro-2,3-dihydro-1H-isoindole-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The canonical SMILES for 4-fluoro-2,3-dihydro-1H-isoindole-1-carboxylic acid is O=C(O)C1NCc2c(F)cccc21.
What is the InChIKey of 4-fluoro-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The InChIKey is IPZWALHSWCHXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2/c10-7-3-1-2-5-6(7)4-11-8(5)9(12)13/h1-3,8,11H,4H2,(H,12,13).
What are the key properties of 4-fluoro-2,3-dihydro-1H-isoindole-1-carboxylic acid?
4-fluoro-2,3-dihydro-1H-isoindole-1-carboxylic acid has a molecular weight of 181.17 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2,3-dihydro-1H-isoindole-1-carboxylic acid is sourced from PubChem (CID 123900089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).