4-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-carboxyphenolate

C19H9BrNO5- — CID 54678235

IUPAC4-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-carboxyphenolate
SMILESO=C(O)c1cc(N2C(=O)c3cccc4cc(Br)cc(c34)C2=O)ccc1[O-]
InChIInChI=1S/C19H10BrNO5/c20-10-6-9-2-1-3-12-16(9)14(7-10)18(24)21(17(12)23)11-4-5-15(22)13(8-11)19(25)26/h1-8,22H,(H,25,26)/p-1
InChIKeyYIMHALOAULKDIC-UHFFFAOYSA-M
MW411.19 g/mol
LogP3.17
Rot. Bonds2

About 4-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-carboxyphenolate

4-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-carboxyphenolate (PubChem CID 54678235) has the molecular formula C19H9BrNO5- and a molecular weight of 411.19 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-carboxyphenolate.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-carboxyphenolate
PubChem CID54678235
Molecular FormulaC19H9BrNO5-
Molecular Weight411.19 g/mol
Exact Mass409.97
IUPAC Name4-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-carboxyphenolate
SMILESO=C(O)c1cc(N2C(=O)c3cccc4cc(Br)cc(c34)C2=O)ccc1[O-]
InChIInChI=1S/C19H10BrNO5/c20-10-6-9-2-1-3-12-16(9)14(7-10)18(24)21(17(12)23)11-4-5-15(22)13(8-11)19(25)26/h1-8,22H,(H,25,26)/p-1
InChIKeyYIMHALOAULKDIC-UHFFFAOYSA-M
XLogP3.17
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.19
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 1107269
5-bromo-2-(2-methylphenyl)benzo[de]isoquinoline-1,3-dione
CID 1301025
2-bromo-5-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 115296034
4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
CID 71234740
4-(1,3-dioxoisoindol-2-yl)phthalic acid
CID 168515933
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)terephthalic acid
CID 101498654
5-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione
CID 1330826
5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 871569
5-bromo-2-(2,2-dimethylpropyl)benzo[de]isoquinoline-1,3-dione
CID 57338929
3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid
CID 690729
2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 1102906
2-bromo-5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzoic acid
CID 115296041

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-carboxyphenolate?
The IUPAC name of 4-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-carboxyphenolate (CID 54678235) is 4-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-carboxyphenolate.
What is the SMILES notation for 4-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-carboxyphenolate?
The canonical SMILES for 4-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-carboxyphenolate is O=C(O)c1cc(N2C(=O)c3cccc4cc(Br)cc(c34)C2=O)ccc1[O-].
What is the InChIKey of 4-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-carboxyphenolate?
The InChIKey is YIMHALOAULKDIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H10BrNO5/c20-10-6-9-2-1-3-12-16(9)14(7-10)18(24)21(17(12)23)11-4-5-15(22)13(8-11)19(25)26/h1-8,22H,(H,25,26)/p-1.
What are the key properties of 4-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-carboxyphenolate?
4-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-carboxyphenolate has a molecular weight of 411.19 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-carboxyphenolate is sourced from PubChem (CID 54678235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).