2-(4-methylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione

C19H11N3O6 — CID 3100164

IUPAC2-(4-methylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc([N+](=O)[O-])c4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIInChI=1S/C19H11N3O6/c1-10-2-4-11(5-3-10)20-18(23)12-6-8-14(21(25)26)17-15(22(27)28)9-7-13(16(12)17)19(20)24/h2-9H,1H3
InChIKeySDPCQGWBQZKBTB-UHFFFAOYSA-N
MW377.31 g/mol
LogP3.77
Rot. Bonds3

About 2-(4-methylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione

2-(4-methylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 3100164) has the molecular formula C19H11N3O6 and a molecular weight of 377.31 g/mol. Its IUPAC name is 2-(4-methylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-methylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione
PubChem CID3100164
Molecular FormulaC19H11N3O6
Molecular Weight377.31 g/mol
Exact Mass377.06
IUPAC Name2-(4-methylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc([N+](=O)[O-])c4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIInChI=1S/C19H11N3O6/c1-10-2-4-11(5-3-10)20-18(23)12-6-8-14(21(25)26)17-15(22(27)28)9-7-13(16(12)17)19(20)24/h2-9H,1H3
InChIKeySDPCQGWBQZKBTB-UHFFFAOYSA-N
XLogP3.77
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 53.77
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-(4-methylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(4-methylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione (CID 3100164) is 2-(4-methylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-methylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(4-methylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione is Cc1ccc(N2C(=O)c3ccc([N+](=O)[O-])c4c([N+](=O)[O-])ccc(c34)C2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is SDPCQGWBQZKBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O6/c1-10-2-4-11(5-3-10)20-18(23)12-6-8-14(21(25)26)17-15(22(27)28)9-7-13(16(12)17)19(20)24/h2-9H,1H3.
What are the key properties of 2-(4-methylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione?
2-(4-methylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 377.31 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3100164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).