3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid

C19H10ClNO4 — CID 1107053

IUPAC3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)c3cccc4c(Cl)ccc(c34)C2=O)c1
InChIInChI=1S/C19H10ClNO4/c20-15-8-7-14-16-12(15)5-2-6-13(16)17(22)21(18(14)23)11-4-1-3-10(9-11)19(24)25/h1-9H,(H,24,25)
InChIKeyFQRFZMUCTZLERR-UHFFFAOYSA-N
MW351.75 g/mol
LogP3.99
Rot. Bonds2

About 3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid

3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid (PubChem CID 1107053) has the molecular formula C19H10ClNO4 and a molecular weight of 351.75 g/mol. Its IUPAC name is 3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
PubChem CID1107053
Molecular FormulaC19H10ClNO4
Molecular Weight351.75 g/mol
Exact Mass351.03
IUPAC Name3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)c3cccc4c(Cl)ccc(c34)C2=O)c1
InChIInChI=1S/C19H10ClNO4/c20-15-8-7-14-16-12(15)5-2-6-13(16)17(22)21(18(14)23)11-4-1-3-10(9-11)19(24)25/h1-9H,(H,24,25)
InChIKeyFQRFZMUCTZLERR-UHFFFAOYSA-N
XLogP3.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.75
LogP ≤ 53.99
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-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
The IUPAC name of 3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid (CID 1107053) is 3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid.
What is the SMILES notation for 3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
The canonical SMILES for 3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid is O=C(O)c1cccc(N2C(=O)c3cccc4c(Cl)ccc(c34)C2=O)c1.
What is the InChIKey of 3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
The InChIKey is FQRFZMUCTZLERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClNO4/c20-15-8-7-14-16-12(15)5-2-6-13(16)17(22)21(18(14)23)11-4-1-3-10(9-11)19(24)25/h1-9H,(H,24,25).
What are the key properties of 3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid has a molecular weight of 351.75 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid is sourced from PubChem (CID 1107053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).