2-(2-fluorophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid

C16H10FNO4 — CID 21490773

IUPAC2-(2-fluorophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1C(=O)N(c2ccccc2F)C(=O)c2ccccc21
InChIInChI=1S/C16H10FNO4/c17-11-7-3-4-8-12(11)18-14(19)10-6-2-1-5-9(10)13(15(18)20)16(21)22/h1-8,13H,(H,21,22)
InChIKeyQZGJPBCOYJMKAP-UHFFFAOYSA-N
MW299.26 g/mol
LogP2.18
Rot. Bonds2

About 2-(2-fluorophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid

2-(2-fluorophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid (PubChem CID 21490773) has the molecular formula C16H10FNO4 and a molecular weight of 299.26 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid
PubChem CID21490773
Molecular FormulaC16H10FNO4
Molecular Weight299.26 g/mol
Exact Mass299.06
IUPAC Name2-(2-fluorophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1C(=O)N(c2ccccc2F)C(=O)c2ccccc21
InChIInChI=1S/C16H10FNO4/c17-11-7-3-4-8-12(11)18-14(19)10-6-2-1-5-9(10)13(15(18)20)16(21)22/h1-8,13H,(H,21,22)
InChIKeyQZGJPBCOYJMKAP-UHFFFAOYSA-N
XLogP2.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(2-fluorophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid (CID 21490773) is 2-(2-fluorophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(2-fluorophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(2-fluorophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid is O=C(O)C1C(=O)N(c2ccccc2F)C(=O)c2ccccc21.
What is the InChIKey of 2-(2-fluorophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid?
The InChIKey is QZGJPBCOYJMKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FNO4/c17-11-7-3-4-8-12(11)18-14(19)10-6-2-1-5-9(10)13(15(18)20)16(21)22/h1-8,13H,(H,21,22).
What are the key properties of 2-(2-fluorophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid?
2-(2-fluorophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid has a molecular weight of 299.26 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 21490773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).