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

C19H12N2O4 — CID 739575

IUPAC2-(3-methylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1
InChIInChI=1S/C19H12N2O4/c1-11-4-2-5-12(10-11)20-18(22)14-7-3-6-13-16(21(24)25)9-8-15(17(13)14)19(20)23/h2-10H,1H3
InChIKeyVWIKRRSZNVEHSD-UHFFFAOYSA-N
MW332.32 g/mol
LogP3.86
Rot. Bonds2

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

2-(3-methylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 739575) has the molecular formula C19H12N2O4 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-(3-methylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3-methylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID739575
Molecular FormulaC19H12N2O4
Molecular Weight332.32 g/mol
Exact Mass332.08
IUPAC Name2-(3-methylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1
InChIInChI=1S/C19H12N2O4/c1-11-4-2-5-12(10-11)20-18(22)14-7-3-6-13-16(21(24)25)9-8-15(17(13)14)19(20)23/h2-10H,1H3
InChIKeyVWIKRRSZNVEHSD-UHFFFAOYSA-N
XLogP3.86
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.86
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'}

Analyze 2-(3-methylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(3-methylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione (CID 739575) is 2-(3-methylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3-methylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(3-methylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione is Cc1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1.
What is the InChIKey of 2-(3-methylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is VWIKRRSZNVEHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O4/c1-11-4-2-5-12(10-11)20-18(22)14-7-3-6-13-16(21(24)25)9-8-15(17(13)14)19(20)23/h2-10H,1H3.
What are the key properties of 2-(3-methylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
2-(3-methylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 332.32 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 739575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).