2-(2-methylphenyl)-1H-benzo[f]indazole-3,4,9-trione

C18H12N2O3 — CID 167525461

IUPAC2-(2-methylphenyl)-1H-benzo[f]indazole-3,4,9-trione
SMILESCc1ccccc1-n1[nH]c2c(c1=O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H12N2O3/c1-10-6-2-5-9-13(10)20-18(23)14-15(19-20)17(22)12-8-4-3-7-11(12)16(14)21/h2-9,19H,1H3
InChIKeyWPVQKFCKLQELDC-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.25
Rot. Bonds1

About 2-(2-methylphenyl)-1H-benzo[f]indazole-3,4,9-trione

2-(2-methylphenyl)-1H-benzo[f]indazole-3,4,9-trione (PubChem CID 167525461) has the molecular formula C18H12N2O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-(2-methylphenyl)-1H-benzo[f]indazole-3,4,9-trione.

Molecular Properties

Compound Name2-(2-methylphenyl)-1H-benzo[f]indazole-3,4,9-trione
PubChem CID167525461
Molecular FormulaC18H12N2O3
Molecular Weight304.31 g/mol
Exact Mass304.08
IUPAC Name2-(2-methylphenyl)-1H-benzo[f]indazole-3,4,9-trione
SMILESCc1ccccc1-n1[nH]c2c(c1=O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H12N2O3/c1-10-6-2-5-9-13(10)20-18(23)14-15(19-20)17(22)12-8-4-3-7-11(12)16(14)21/h2-9,19H,1H3
InChIKeyWPVQKFCKLQELDC-UHFFFAOYSA-N
XLogP2.25
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-methylphenyl)-1H-benzo[f]indazole-3,4,9-trione with MolForge

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

Launch Full Analysis

Related Compounds

anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
4-(methylamino)-2-(2-methylphenyl)-1H-pyrazol-3-one
CID 83881501
5-acetyl-2-(2-methylphenyl)-1H-pyrazol-3-one
CID 83887056
1,3-dimethylbenzo[f][2]benzoselenole-4,9-dione
CID 153490221
4-methylbenzo[g]isoquinoline-5,10-dione
CID 73350960
CID 67824005
CID 67824005
5-methyl-1-(2-methylphenyl)-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-3-one
CID 105486750
4-methyl-2-(2-methylphenyl)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 66495037
3-methyl-1H-benzo[g]quinoline-2,5,10-trione
CID 10130968
1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione
CID 158117057
4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one
CID 135635057
3-(2-methylphenyl)-1,3,4-thiadiazolidine-2,5-dithione
CID 2402616

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-1H-benzo[f]indazole-3,4,9-trione?
The IUPAC name of 2-(2-methylphenyl)-1H-benzo[f]indazole-3,4,9-trione (CID 167525461) is 2-(2-methylphenyl)-1H-benzo[f]indazole-3,4,9-trione.
What is the SMILES notation for 2-(2-methylphenyl)-1H-benzo[f]indazole-3,4,9-trione?
The canonical SMILES for 2-(2-methylphenyl)-1H-benzo[f]indazole-3,4,9-trione is Cc1ccccc1-n1[nH]c2c(c1=O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-(2-methylphenyl)-1H-benzo[f]indazole-3,4,9-trione?
The InChIKey is WPVQKFCKLQELDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3/c1-10-6-2-5-9-13(10)20-18(23)14-15(19-20)17(22)12-8-4-3-7-11(12)16(14)21/h2-9,19H,1H3.
What are the key properties of 2-(2-methylphenyl)-1H-benzo[f]indazole-3,4,9-trione?
2-(2-methylphenyl)-1H-benzo[f]indazole-3,4,9-trione has a molecular weight of 304.31 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-1H-benzo[f]indazole-3,4,9-trione is sourced from PubChem (CID 167525461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).