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

C20H12N2O6 — CID 580894

IUPACmethyl 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
SMILESCOC(=O)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIInChI=1S/C20H12N2O6/c1-28-20(25)11-5-7-12(8-6-11)21-18(23)14-4-2-3-13-16(22(26)27)10-9-15(17(13)14)19(21)24/h2-10H,1H3
InChIKeyFRPRPBKYCDNESQ-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.34
Rot. Bonds3

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

methyl 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate (PubChem CID 580894) has the molecular formula C20H12N2O6 and a molecular weight of 376.32 g/mol. Its IUPAC name is methyl 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
PubChem CID580894
Molecular FormulaC20H12N2O6
Molecular Weight376.32 g/mol
Exact Mass376.07
IUPAC Namemethyl 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
SMILESCOC(=O)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIInChI=1S/C20H12N2O6/c1-28-20(25)11-5-7-12(8-6-11)21-18(23)14-4-2-3-13-16(22(26)27)10-9-15(17(13)14)19(21)24/h2-10H,1H3
InChIKeyFRPRPBKYCDNESQ-UHFFFAOYSA-N
XLogP3.34
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The IUPAC name of methyl 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate (CID 580894) is methyl 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The canonical SMILES for methyl 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate is COC(=O)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1.
What is the InChIKey of methyl 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The InChIKey is FRPRPBKYCDNESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O6/c1-28-20(25)11-5-7-12(8-6-11)21-18(23)14-4-2-3-13-16(22(26)27)10-9-15(17(13)14)19(21)24/h2-10H,1H3.
What are the key properties of methyl 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
methyl 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate has a molecular weight of 376.32 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate is sourced from PubChem (CID 580894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).