3-imino-2-(4-methylphenyl)benzo[g]isoquinoline-5,10-dione

C20H14N2O2 — CID 155925511

IUPAC3-imino-2-(4-methylphenyl)benzo[g]isoquinoline-5,10-dione
SMILES[H]/N=c1\cc2c(cn1-c1ccc(C)cc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H14N2O2/c1-12-6-8-13(9-7-12)22-11-17-16(10-18(22)21)19(23)14-4-2-3-5-15(14)20(17)24/h2-11,21H,1H3/b21-18+
InChIKeyZZSKTRWWFZDYQO-DYTRJAOYSA-N
MW314.34 g/mol
LogP3.04
Rot. Bonds1

About 3-imino-2-(4-methylphenyl)benzo[g]isoquinoline-5,10-dione

3-imino-2-(4-methylphenyl)benzo[g]isoquinoline-5,10-dione (PubChem CID 155925511) has the molecular formula C20H14N2O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-imino-2-(4-methylphenyl)benzo[g]isoquinoline-5,10-dione.

Molecular Properties

Compound Name3-imino-2-(4-methylphenyl)benzo[g]isoquinoline-5,10-dione
PubChem CID155925511
Molecular FormulaC20H14N2O2
Molecular Weight314.34 g/mol
Exact Mass314.11
IUPAC Name3-imino-2-(4-methylphenyl)benzo[g]isoquinoline-5,10-dione
SMILES[H]/N=c1\cc2c(cn1-c1ccc(C)cc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H14N2O2/c1-12-6-8-13(9-7-12)22-11-17-16(10-18(22)21)19(23)14-4-2-3-5-15(14)20(17)24/h2-11,21H,1H3/b21-18+
InChIKeyZZSKTRWWFZDYQO-DYTRJAOYSA-N
XLogP3.04
TPSA62.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imino-2-(4-methylphenyl)benzo[g]isoquinoline-5,10-dione?
The IUPAC name of 3-imino-2-(4-methylphenyl)benzo[g]isoquinoline-5,10-dione (CID 155925511) is 3-imino-2-(4-methylphenyl)benzo[g]isoquinoline-5,10-dione.
What is the SMILES notation for 3-imino-2-(4-methylphenyl)benzo[g]isoquinoline-5,10-dione?
The canonical SMILES for 3-imino-2-(4-methylphenyl)benzo[g]isoquinoline-5,10-dione is [H]/N=c1\cc2c(cn1-c1ccc(C)cc1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-imino-2-(4-methylphenyl)benzo[g]isoquinoline-5,10-dione?
The InChIKey is ZZSKTRWWFZDYQO-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H14N2O2/c1-12-6-8-13(9-7-12)22-11-17-16(10-18(22)21)19(23)14-4-2-3-5-15(14)20(17)24/h2-11,21H,1H3/b21-18+.
What are the key properties of 3-imino-2-(4-methylphenyl)benzo[g]isoquinoline-5,10-dione?
3-imino-2-(4-methylphenyl)benzo[g]isoquinoline-5,10-dione has a molecular weight of 314.34 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-(4-methylphenyl)benzo[g]isoquinoline-5,10-dione is sourced from PubChem (CID 155925511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).