3-(5-bromo-1,3-dioxobenzo[f]isoindol-2-yl)benzoic acid

C19H10BrNO4 — CID 1103129

IUPAC3-(5-bromo-1,3-dioxobenzo[f]isoindol-2-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)c3cc4cccc(Br)c4cc3C2=O)c1
InChIInChI=1S/C19H10BrNO4/c20-16-6-2-3-10-8-14-15(9-13(10)16)18(23)21(17(14)22)12-5-1-4-11(7-12)19(24)25/h1-9H,(H,24,25)
InChIKeyBRFZDPGGWSWUTN-UHFFFAOYSA-N
MW396.20 g/mol
LogP4.10
Rot. Bonds2

About 3-(5-bromo-1,3-dioxobenzo[f]isoindol-2-yl)benzoic acid

3-(5-bromo-1,3-dioxobenzo[f]isoindol-2-yl)benzoic acid (PubChem CID 1103129) has the molecular formula C19H10BrNO4 and a molecular weight of 396.20 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxobenzo[f]isoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxobenzo[f]isoindol-2-yl)benzoic acid
PubChem CID1103129
Molecular FormulaC19H10BrNO4
Molecular Weight396.20 g/mol
Exact Mass394.98
IUPAC Name3-(5-bromo-1,3-dioxobenzo[f]isoindol-2-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)c3cc4cccc(Br)c4cc3C2=O)c1
InChIInChI=1S/C19H10BrNO4/c20-16-6-2-3-10-8-14-15(9-13(10)16)18(23)21(17(14)22)12-5-1-4-11(7-12)19(24)25/h1-9H,(H,24,25)
InChIKeyBRFZDPGGWSWUTN-UHFFFAOYSA-N
XLogP4.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxobenzo[f]isoindol-2-yl)benzoic acid?
The IUPAC name of 3-(5-bromo-1,3-dioxobenzo[f]isoindol-2-yl)benzoic acid (CID 1103129) is 3-(5-bromo-1,3-dioxobenzo[f]isoindol-2-yl)benzoic acid.
What is the SMILES notation for 3-(5-bromo-1,3-dioxobenzo[f]isoindol-2-yl)benzoic acid?
The canonical SMILES for 3-(5-bromo-1,3-dioxobenzo[f]isoindol-2-yl)benzoic acid is O=C(O)c1cccc(N2C(=O)c3cc4cccc(Br)c4cc3C2=O)c1.
What is the InChIKey of 3-(5-bromo-1,3-dioxobenzo[f]isoindol-2-yl)benzoic acid?
The InChIKey is BRFZDPGGWSWUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10BrNO4/c20-16-6-2-3-10-8-14-15(9-13(10)16)18(23)21(17(14)22)12-5-1-4-11(7-12)19(24)25/h1-9H,(H,24,25).
What are the key properties of 3-(5-bromo-1,3-dioxobenzo[f]isoindol-2-yl)benzoic acid?
3-(5-bromo-1,3-dioxobenzo[f]isoindol-2-yl)benzoic acid has a molecular weight of 396.20 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxobenzo[f]isoindol-2-yl)benzoic acid is sourced from PubChem (CID 1103129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).