2-[(4-fluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxyisoindol-2-ium-1-one

C16H11FNO4+ — CID 143817202

IUPAC2-[(4-fluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxyisoindol-2-ium-1-one
SMILESO=C1c2ccccc2C(O)=[N+]1Cc1ccc2c(c1F)OCO2
InChIInChI=1S/C16H10FNO4/c17-13-9(5-6-12-14(13)22-8-21-12)7-18-15(19)10-3-1-2-4-11(10)16(18)20/h1-6H,7-8H2/p+1
InChIKeyGFBSIPOJGUJMRY-UHFFFAOYSA-O
MW300.27 g/mol
LogP2.23
Rot. Bonds2

About 2-[(4-fluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxyisoindol-2-ium-1-one

2-[(4-fluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxyisoindol-2-ium-1-one (PubChem CID 143817202) has the molecular formula C16H11FNO4+ and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-[(4-fluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxyisoindol-2-ium-1-one.

Molecular Properties

Compound Name2-[(4-fluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxyisoindol-2-ium-1-one
PubChem CID143817202
Molecular FormulaC16H11FNO4+
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name2-[(4-fluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxyisoindol-2-ium-1-one
SMILESO=C1c2ccccc2C(O)=[N+]1Cc1ccc2c(c1F)OCO2
InChIInChI=1S/C16H10FNO4/c17-13-9(5-6-12-14(13)22-8-21-12)7-18-15(19)10-3-1-2-4-11(10)16(18)20/h1-6H,7-8H2/p+1
InChIKeyGFBSIPOJGUJMRY-UHFFFAOYSA-O
XLogP2.23
TPSA58.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxyisoindol-2-ium-1-one?
The IUPAC name of 2-[(4-fluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxyisoindol-2-ium-1-one (CID 143817202) is 2-[(4-fluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxyisoindol-2-ium-1-one.
What is the SMILES notation for 2-[(4-fluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxyisoindol-2-ium-1-one?
The canonical SMILES for 2-[(4-fluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxyisoindol-2-ium-1-one is O=C1c2ccccc2C(O)=[N+]1Cc1ccc2c(c1F)OCO2.
What is the InChIKey of 2-[(4-fluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxyisoindol-2-ium-1-one?
The InChIKey is GFBSIPOJGUJMRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H10FNO4/c17-13-9(5-6-12-14(13)22-8-21-12)7-18-15(19)10-3-1-2-4-11(10)16(18)20/h1-6H,7-8H2/p+1.
What are the key properties of 2-[(4-fluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxyisoindol-2-ium-1-one?
2-[(4-fluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxyisoindol-2-ium-1-one has a molecular weight of 300.27 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxyisoindol-2-ium-1-one is sourced from PubChem (CID 143817202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).