2-(2-methoxyphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione

C19H11N3O7 — CID 3106675

IUPAC2-(2-methoxyphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
SMILESCOc1ccccc1N1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C19H11N3O7/c1-29-16-5-3-2-4-15(16)20-18(23)13-8-11(21(25)26)6-10-7-12(22(27)28)9-14(17(10)13)19(20)24/h2-9H,1H3
InChIKeyTVHDESIYRCFAEA-UHFFFAOYSA-N
MW393.31 g/mol
LogP3.47
Rot. Bonds4

About 2-(2-methoxyphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione

2-(2-methoxyphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 3106675) has the molecular formula C19H11N3O7 and a molecular weight of 393.31 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
PubChem CID3106675
Molecular FormulaC19H11N3O7
Molecular Weight393.31 g/mol
Exact Mass393.06
IUPAC Name2-(2-methoxyphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
SMILESCOc1ccccc1N1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C19H11N3O7/c1-29-16-5-3-2-4-15(16)20-18(23)13-8-11(21(25)26)6-10-7-12(22(27)28)9-14(17(10)13)19(20)24/h2-9H,1H3
InChIKeyTVHDESIYRCFAEA-UHFFFAOYSA-N
XLogP3.47
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxyphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2-methoxyphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione (CID 3106675) is 2-(2-methoxyphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-methoxyphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2-methoxyphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione is COc1ccccc1N1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O.
What is the InChIKey of 2-(2-methoxyphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is TVHDESIYRCFAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O7/c1-29-16-5-3-2-4-15(16)20-18(23)13-8-11(21(25)26)6-10-7-12(22(27)28)9-14(17(10)13)19(20)24/h2-9H,1H3.
What are the key properties of 2-(2-methoxyphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione?
2-(2-methoxyphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 393.31 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3106675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).