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

C20H12N2O6 — CID 1098907

IUPAC4-methyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O
InChIInChI=1S/C20H12N2O6/c1-10-5-6-11(20(25)26)9-16(10)21-18(23)13-4-2-3-12-15(22(27)28)8-7-14(17(12)13)19(21)24/h2-9H,1H3,(H,25,26)
InChIKeyYDBMUMGYEAEOKL-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.56
Rot. Bonds3

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

4-methyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid (PubChem CID 1098907) has the molecular formula C20H12N2O6 and a molecular weight of 376.32 g/mol. Its IUPAC name is 4-methyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
PubChem CID1098907
Molecular FormulaC20H12N2O6
Molecular Weight376.32 g/mol
Exact Mass376.07
IUPAC Name4-methyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O
InChIInChI=1S/C20H12N2O6/c1-10-5-6-11(20(25)26)9-16(10)21-18(23)13-4-2-3-12-15(22(27)28)8-7-14(17(12)13)19(21)24/h2-9H,1H3,(H,25,26)
InChIKeyYDBMUMGYEAEOKL-UHFFFAOYSA-N
XLogP3.56
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.56
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-methyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
The IUPAC name of 4-methyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid (CID 1098907) is 4-methyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid.
What is the SMILES notation for 4-methyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
The canonical SMILES for 4-methyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid is Cc1ccc(C(=O)O)cc1N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O.
What is the InChIKey of 4-methyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
The InChIKey is YDBMUMGYEAEOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O6/c1-10-5-6-11(20(25)26)9-16(10)21-18(23)13-4-2-3-12-15(22(27)28)8-7-14(17(12)13)19(21)24/h2-9H,1H3,(H,25,26).
What are the key properties of 4-methyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
4-methyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid has a molecular weight of 376.32 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid is sourced from PubChem (CID 1098907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).