6,7-dinitro-2-phenylbenzo[de]isoquinoline-1,3-dione

C18H9N3O6 — CID 3100163

IUPAC6,7-dinitro-2-phenylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccccc1
InChIInChI=1S/C18H9N3O6/c22-17-11-6-8-13(20(24)25)16-14(21(26)27)9-7-12(15(11)16)18(23)19(17)10-4-2-1-3-5-10/h1-9H
InChIKeyPEIPOAQLICPDIT-UHFFFAOYSA-N
MW363.29 g/mol
LogP3.46
Rot. Bonds3

About 6,7-dinitro-2-phenylbenzo[de]isoquinoline-1,3-dione

6,7-dinitro-2-phenylbenzo[de]isoquinoline-1,3-dione (PubChem CID 3100163) has the molecular formula C18H9N3O6 and a molecular weight of 363.29 g/mol. Its IUPAC name is 6,7-dinitro-2-phenylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6,7-dinitro-2-phenylbenzo[de]isoquinoline-1,3-dione
PubChem CID3100163
Molecular FormulaC18H9N3O6
Molecular Weight363.29 g/mol
Exact Mass363.05
IUPAC Name6,7-dinitro-2-phenylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccccc1
InChIInChI=1S/C18H9N3O6/c22-17-11-6-8-13(20(24)25)16-14(21(26)27)9-7-12(15(11)16)18(23)19(17)10-4-2-1-3-5-10/h1-9H
InChIKeyPEIPOAQLICPDIT-UHFFFAOYSA-N
XLogP3.46
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 53.46
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 6,7-dinitro-2-phenylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6,7-dinitro-2-phenylbenzo[de]isoquinoline-1,3-dione (CID 3100163) is 6,7-dinitro-2-phenylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6,7-dinitro-2-phenylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6,7-dinitro-2-phenylbenzo[de]isoquinoline-1,3-dione is O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccccc1.
What is the InChIKey of 6,7-dinitro-2-phenylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is PEIPOAQLICPDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9N3O6/c22-17-11-6-8-13(20(24)25)16-14(21(26)27)9-7-12(15(11)16)18(23)19(17)10-4-2-1-3-5-10/h1-9H.
What are the key properties of 6,7-dinitro-2-phenylbenzo[de]isoquinoline-1,3-dione?
6,7-dinitro-2-phenylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 363.29 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dinitro-2-phenylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3100163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).