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

C26H16N2O6 — CID 126002623

IUPAC4-[2-(2-methylphenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid
SMILESCc1ccccc1N1C(=O)c2cccc3c(-c4ccc(C(=O)O)cc4)c([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C26H16N2O6/c1-14-5-2-3-8-20(14)27-24(29)18-7-4-6-17-22(15-9-11-16(12-10-15)26(31)32)21(28(33)34)13-19(23(17)18)25(27)30/h2-13H,1H3,(H,31,32)
InChIKeyCLYTTWPSTDODRW-UHFFFAOYSA-N
MW452.42 g/mol
LogP5.22
Rot. Bonds4

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

4-[2-(2-methylphenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid (PubChem CID 126002623) has the molecular formula C26H16N2O6 and a molecular weight of 452.42 g/mol. Its IUPAC name is 4-[2-(2-methylphenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-methylphenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid
PubChem CID126002623
Molecular FormulaC26H16N2O6
Molecular Weight452.42 g/mol
Exact Mass452.10
IUPAC Name4-[2-(2-methylphenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid
SMILESCc1ccccc1N1C(=O)c2cccc3c(-c4ccc(C(=O)O)cc4)c([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C26H16N2O6/c1-14-5-2-3-8-20(14)27-24(29)18-7-4-6-17-22(15-9-11-16(12-10-15)26(31)32)21(28(33)34)13-19(23(17)18)25(27)30/h2-13H,1H3,(H,31,32)
InChIKeyCLYTTWPSTDODRW-UHFFFAOYSA-N
XLogP5.22
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 55.22
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylphenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid?
The IUPAC name of 4-[2-(2-methylphenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid (CID 126002623) is 4-[2-(2-methylphenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[2-(2-methylphenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid?
The canonical SMILES for 4-[2-(2-methylphenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid is Cc1ccccc1N1C(=O)c2cccc3c(-c4ccc(C(=O)O)cc4)c([N+](=O)[O-])cc(c23)C1=O.
What is the InChIKey of 4-[2-(2-methylphenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid?
The InChIKey is CLYTTWPSTDODRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O6/c1-14-5-2-3-8-20(14)27-24(29)18-7-4-6-17-22(15-9-11-16(12-10-15)26(31)32)21(28(33)34)13-19(23(17)18)25(27)30/h2-13H,1H3,(H,31,32).
What are the key properties of 4-[2-(2-methylphenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid?
4-[2-(2-methylphenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid has a molecular weight of 452.42 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylphenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 126002623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).