6-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluoro-3-hydroxybenzoic acid

C16H10FNO5 — CID 70232214

IUPAC6-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluoro-3-hydroxybenzoic acid
SMILESO=C(O)c1c(CN2C(=O)c3ccccc3C2=O)ccc(O)c1F
InChIInChI=1S/C16H10FNO5/c17-13-11(19)6-5-8(12(13)16(22)23)7-18-14(20)9-3-1-2-4-10(9)15(18)21/h1-6,19H,7H2,(H,22,23)
InChIKeyPEHWHOYZQHCADJ-UHFFFAOYSA-N
MW315.26 g/mol
LogP2.03
Rot. Bonds3

About 6-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluoro-3-hydroxybenzoic acid

6-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluoro-3-hydroxybenzoic acid (PubChem CID 70232214) has the molecular formula C16H10FNO5 and a molecular weight of 315.26 g/mol. Its IUPAC name is 6-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluoro-3-hydroxybenzoic acid.

Molecular Properties

Compound Name6-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluoro-3-hydroxybenzoic acid
PubChem CID70232214
Molecular FormulaC16H10FNO5
Molecular Weight315.26 g/mol
Exact Mass315.05
IUPAC Name6-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluoro-3-hydroxybenzoic acid
SMILESO=C(O)c1c(CN2C(=O)c3ccccc3C2=O)ccc(O)c1F
InChIInChI=1S/C16H10FNO5/c17-13-11(19)6-5-8(12(13)16(22)23)7-18-14(20)9-3-1-2-4-10(9)15(18)21/h1-6,19H,7H2,(H,22,23)
InChIKeyPEHWHOYZQHCADJ-UHFFFAOYSA-N
XLogP2.03
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluoro-3-hydroxybenzoic acid?
The IUPAC name of 6-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluoro-3-hydroxybenzoic acid (CID 70232214) is 6-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluoro-3-hydroxybenzoic acid.
What is the SMILES notation for 6-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluoro-3-hydroxybenzoic acid?
The canonical SMILES for 6-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluoro-3-hydroxybenzoic acid is O=C(O)c1c(CN2C(=O)c3ccccc3C2=O)ccc(O)c1F.
What is the InChIKey of 6-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluoro-3-hydroxybenzoic acid?
The InChIKey is PEHWHOYZQHCADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FNO5/c17-13-11(19)6-5-8(12(13)16(22)23)7-18-14(20)9-3-1-2-4-10(9)15(18)21/h1-6,19H,7H2,(H,22,23).
What are the key properties of 6-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluoro-3-hydroxybenzoic acid?
6-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluoro-3-hydroxybenzoic acid has a molecular weight of 315.26 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluoro-3-hydroxybenzoic acid is sourced from PubChem (CID 70232214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).