4-(2-butyl-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl)benzoic acid

C23H18N2O6 — CID 126001885

IUPAC4-(2-butyl-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl)benzoic acid
SMILESCCCCN1C(=O)c2cccc3c(-c4ccc(C(=O)O)cc4)c([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C23H18N2O6/c1-2-3-11-24-21(26)16-6-4-5-15-19(13-7-9-14(10-8-13)23(28)29)18(25(30)31)12-17(20(15)16)22(24)27/h4-10,12H,2-3,11H2,1H3,(H,28,29)
InChIKeyLOAYAWSYAJAVKW-UHFFFAOYSA-N
MW418.41 g/mol
LogP4.51
Rot. Bonds6

About 4-(2-butyl-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl)benzoic acid

4-(2-butyl-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl)benzoic acid (PubChem CID 126001885) has the molecular formula C23H18N2O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is 4-(2-butyl-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-butyl-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl)benzoic acid
PubChem CID126001885
Molecular FormulaC23H18N2O6
Molecular Weight418.41 g/mol
Exact Mass418.12
IUPAC Name4-(2-butyl-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl)benzoic acid
SMILESCCCCN1C(=O)c2cccc3c(-c4ccc(C(=O)O)cc4)c([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C23H18N2O6/c1-2-3-11-24-21(26)16-6-4-5-15-19(13-7-9-14(10-8-13)23(28)29)18(25(30)31)12-17(20(15)16)22(24)27/h4-10,12H,2-3,11H2,1H3,(H,28,29)
InChIKeyLOAYAWSYAJAVKW-UHFFFAOYSA-N
XLogP4.51
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-methylphenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid
CID 126002623
2-butylbenzo[de]isoquinoline-1,3-dione;4-phenylbenzoic acid
CID 118939053
4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid
CID 2924867
4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid
CID 58822027
3-[2-(4-acetamidophenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid
CID 126008640
6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione
CID 88592122
2-butyl-N-methyl-N-[(2-nitrophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 46687418
3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid
CID 58821985
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
4-(2,6-dinitrophenyl)benzoic acid
CID 150181338
(6-bromo-2-butyl-1,3-dioxobenzo[de]isoquinolin-5-yl)-oxidoazanium iodide
CID 163785929
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472

Frequently Asked Questions

What is the IUPAC name of 4-(2-butyl-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl)benzoic acid?
The IUPAC name of 4-(2-butyl-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl)benzoic acid (CID 126001885) is 4-(2-butyl-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl)benzoic acid.
What is the SMILES notation for 4-(2-butyl-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl)benzoic acid?
The canonical SMILES for 4-(2-butyl-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl)benzoic acid is CCCCN1C(=O)c2cccc3c(-c4ccc(C(=O)O)cc4)c([N+](=O)[O-])cc(c23)C1=O.
What is the InChIKey of 4-(2-butyl-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl)benzoic acid?
The InChIKey is LOAYAWSYAJAVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O6/c1-2-3-11-24-21(26)16-6-4-5-15-19(13-7-9-14(10-8-13)23(28)29)18(25(30)31)12-17(20(15)16)22(24)27/h4-10,12H,2-3,11H2,1H3,(H,28,29).
What are the key properties of 4-(2-butyl-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl)benzoic acid?
4-(2-butyl-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl)benzoic acid has a molecular weight of 418.41 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butyl-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl)benzoic acid is sourced from PubChem (CID 126001885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).