1,3-dioxo-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-5-carboxylic acid

C23H12N2O6 — CID 1043258

IUPAC1,3-dioxo-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nc4ccccc4c(=O)o3)c1)C2=O
InChIInChI=1S/C23H12N2O6/c26-20-15-9-8-13(22(28)29)11-17(15)21(27)25(20)14-5-3-4-12(10-14)19-24-18-7-2-1-6-16(18)23(30)31-19/h1-11H,(H,28,29)
InChIKeyJLHJEOLPTPOJQA-UHFFFAOYSA-N
MW412.36 g/mol
LogP3.35
Rot. Bonds3

About 1,3-dioxo-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-5-carboxylic acid

1,3-dioxo-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-5-carboxylic acid (PubChem CID 1043258) has the molecular formula C23H12N2O6 and a molecular weight of 412.36 g/mol. Its IUPAC name is 1,3-dioxo-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-5-carboxylic acid
PubChem CID1043258
Molecular FormulaC23H12N2O6
Molecular Weight412.36 g/mol
Exact Mass412.07
IUPAC Name1,3-dioxo-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nc4ccccc4c(=O)o3)c1)C2=O
InChIInChI=1S/C23H12N2O6/c26-20-15-9-8-13(22(28)29)11-17(15)21(27)25(20)14-5-3-4-12(10-14)19-24-18-7-2-1-6-16(18)23(30)31-19/h1-11H,(H,28,29)
InChIKeyJLHJEOLPTPOJQA-UHFFFAOYSA-N
XLogP3.35
TPSA117.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-5-carboxylic acid (CID 1043258) is 1,3-dioxo-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nc4ccccc4c(=O)o3)c1)C2=O.
What is the InChIKey of 1,3-dioxo-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-5-carboxylic acid?
The InChIKey is JLHJEOLPTPOJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12N2O6/c26-20-15-9-8-13(22(28)29)11-17(15)21(27)25(20)14-5-3-4-12(10-14)19-24-18-7-2-1-6-16(18)23(30)31-19/h1-11H,(H,28,29).
What are the key properties of 1,3-dioxo-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-5-carboxylic acid?
1,3-dioxo-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-5-carboxylic acid has a molecular weight of 412.36 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-5-carboxylic acid is sourced from PubChem (CID 1043258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).