2-(2,6-dimethylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione

C20H13N3O6 — CID 3944051

IUPAC2-(2,6-dimethylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1cccc(C)c1N1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C1=O
InChIInChI=1S/C20H13N3O6/c1-10-4-3-5-11(2)18(10)21-19(24)12-6-8-14(22(26)27)17-15(23(28)29)9-7-13(16(12)17)20(21)25/h3-9H,1-2H3
InChIKeyGKAJJPNULNJHBW-UHFFFAOYSA-N
MW391.34 g/mol
LogP4.07
Rot. Bonds3

About 2-(2,6-dimethylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione

2-(2,6-dimethylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 3944051) has the molecular formula C20H13N3O6 and a molecular weight of 391.34 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione
PubChem CID3944051
Molecular FormulaC20H13N3O6
Molecular Weight391.34 g/mol
Exact Mass391.08
IUPAC Name2-(2,6-dimethylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1cccc(C)c1N1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C1=O
InChIInChI=1S/C20H13N3O6/c1-10-4-3-5-11(2)18(10)21-19(24)12-6-8-14(22(26)27)17-15(23(28)29)9-7-13(16(12)17)20(21)25/h3-9H,1-2H3
InChIKeyGKAJJPNULNJHBW-UHFFFAOYSA-N
XLogP4.07
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 54.07
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 2-(2,6-dimethylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2,6-dimethylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione (CID 3944051) is 2-(2,6-dimethylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2,6-dimethylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione is Cc1cccc(C)c1N1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C1=O.
What is the InChIKey of 2-(2,6-dimethylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is GKAJJPNULNJHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O6/c1-10-4-3-5-11(2)18(10)21-19(24)12-6-8-14(22(26)27)17-15(23(28)29)9-7-13(16(12)17)20(21)25/h3-9H,1-2H3.
What are the key properties of 2-(2,6-dimethylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione?
2-(2,6-dimethylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 391.34 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3944051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).