4-fluoro-2-(3-methoxypropyl)-3H-isoindol-1-one

C12H14FNO2 — CID 165464110

IUPAC4-fluoro-2-(3-methoxypropyl)-3H-isoindol-1-one
SMILESCOCCCN1Cc2c(F)cccc2C1=O
InChIInChI=1S/C12H14FNO2/c1-16-7-3-6-14-8-10-9(12(14)15)4-2-5-11(10)13/h2,4-5H,3,6-8H2,1H3
InChIKeyHRZDXJXOOLDXKN-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.82
Rot. Bonds4

About 4-fluoro-2-(3-methoxypropyl)-3H-isoindol-1-one

4-fluoro-2-(3-methoxypropyl)-3H-isoindol-1-one (PubChem CID 165464110) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 4-fluoro-2-(3-methoxypropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-fluoro-2-(3-methoxypropyl)-3H-isoindol-1-one
PubChem CID165464110
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name4-fluoro-2-(3-methoxypropyl)-3H-isoindol-1-one
SMILESCOCCCN1Cc2c(F)cccc2C1=O
InChIInChI=1S/C12H14FNO2/c1-16-7-3-6-14-8-10-9(12(14)15)4-2-5-11(10)13/h2,4-5H,3,6-8H2,1H3
InChIKeyHRZDXJXOOLDXKN-UHFFFAOYSA-N
XLogP1.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(3-methoxypropyl)-3H-isoindol-1-one?
The IUPAC name of 4-fluoro-2-(3-methoxypropyl)-3H-isoindol-1-one (CID 165464110) is 4-fluoro-2-(3-methoxypropyl)-3H-isoindol-1-one.
What is the SMILES notation for 4-fluoro-2-(3-methoxypropyl)-3H-isoindol-1-one?
The canonical SMILES for 4-fluoro-2-(3-methoxypropyl)-3H-isoindol-1-one is COCCCN1Cc2c(F)cccc2C1=O.
What is the InChIKey of 4-fluoro-2-(3-methoxypropyl)-3H-isoindol-1-one?
The InChIKey is HRZDXJXOOLDXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-16-7-3-6-14-8-10-9(12(14)15)4-2-5-11(10)13/h2,4-5H,3,6-8H2,1H3.
What are the key properties of 4-fluoro-2-(3-methoxypropyl)-3H-isoindol-1-one?
4-fluoro-2-(3-methoxypropyl)-3H-isoindol-1-one has a molecular weight of 223.25 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(3-methoxypropyl)-3H-isoindol-1-one is sourced from PubChem (CID 165464110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).