2-(2,5-dimethylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione

C20H14N2O4 — CID 886841

IUPAC2-(2,5-dimethylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(C)c(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1
InChIInChI=1S/C20H14N2O4/c1-11-6-7-12(2)17(10-11)21-19(23)14-5-3-4-13-16(22(25)26)9-8-15(18(13)14)20(21)24/h3-10H,1-2H3
InChIKeyHCQGJZNOQFWSRN-UHFFFAOYSA-N
MW346.34 g/mol
LogP4.17
Rot. Bonds2

About 2-(2,5-dimethylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione

2-(2,5-dimethylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 886841) has the molecular formula C20H14N2O4 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID886841
Molecular FormulaC20H14N2O4
Molecular Weight346.34 g/mol
Exact Mass346.10
IUPAC Name2-(2,5-dimethylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(C)c(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1
InChIInChI=1S/C20H14N2O4/c1-11-6-7-12(2)17(10-11)21-19(23)14-5-3-4-13-16(22(25)26)9-8-15(18(13)14)20(21)24/h3-10H,1-2H3
InChIKeyHCQGJZNOQFWSRN-UHFFFAOYSA-N
XLogP4.17
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(2,5-dimethylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2,5-dimethylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione (CID 886841) is 2-(2,5-dimethylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2,5-dimethylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione is Cc1ccc(C)c(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is HCQGJZNOQFWSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4/c1-11-6-7-12(2)17(10-11)21-19(23)14-5-3-4-13-16(22(25)26)9-8-15(18(13)14)20(21)24/h3-10H,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
2-(2,5-dimethylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 346.34 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 886841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).