2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid

C15H9FN2O3 — CID 175396474

IUPAC2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid
SMILESO=C(O)c1cc(-c2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C15H9FN2O3/c16-12-6-5-8(7-11(12)15(20)21)13-9-3-1-2-4-10(9)14(19)18-17-13/h1-7H,(H,18,19)(H,20,21)
InChIKeyNJIYQLNJSXBDEM-UHFFFAOYSA-N
MW284.25 g/mol
LogP2.43
Rot. Bonds2

About 2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid

2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid (PubChem CID 175396474) has the molecular formula C15H9FN2O3 and a molecular weight of 284.25 g/mol. Its IUPAC name is 2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid
PubChem CID175396474
Molecular FormulaC15H9FN2O3
Molecular Weight284.25 g/mol
Exact Mass284.06
IUPAC Name2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid
SMILESO=C(O)c1cc(-c2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C15H9FN2O3/c16-12-6-5-8(7-11(12)15(20)21)13-9-3-1-2-4-10(9)14(19)18-17-13/h1-7H,(H,18,19)(H,20,21)
InChIKeyNJIYQLNJSXBDEM-UHFFFAOYSA-N
XLogP2.43
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-difluorophenyl)-2H-phthalazin-1-one
CID 28805276
4-phenyl-2H-phthalazin-1-one;hydrate
CID 51057017
4-(3-chloro-4-methylphenyl)-2H-phthalazin-1-one
CID 106520396
4-(3,5-dichlorophenyl)-2H-phthalazin-1-one
CID 2824608
2-fluoro-5-pyridin-2-ylbenzoic acid
CID 63679251
N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-pyrrolidin-1-ylpentanamide
CID 23449484
5-(4-oxo-3H-phthalazin-1-yl)thiophene-2-carboxylic acid
CID 10333419
4-[4-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-2H-phthalazin-1-one
CID 110187327
[4-(4-oxo-3H-phthalazin-1-yl)phenoxy]carbonylazanide;rhenium
CID 147338536
6-chloro-4-phenyl-2H-phthalazin-1-one
CID 134109277
2-methylpropyl N-[2-fluoro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate
CID 123593790
4-(4-pyridin-4-ylphenyl)-2H-phthalazin-1-one
CID 110187221

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid?
The IUPAC name of 2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid (CID 175396474) is 2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid?
The canonical SMILES for 2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid is O=C(O)c1cc(-c2n[nH]c(=O)c3ccccc23)ccc1F.
What is the InChIKey of 2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid?
The InChIKey is NJIYQLNJSXBDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O3/c16-12-6-5-8(7-11(12)15(20)21)13-9-3-1-2-4-10(9)14(19)18-17-13/h1-7H,(H,18,19)(H,20,21).
What are the key properties of 2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid?
2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid has a molecular weight of 284.25 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid is sourced from PubChem (CID 175396474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).