2-(3-methylphenyl)-1H-benzo[f]benzimidazole-4,9-dione

C18H12N2O2 — CID 122368189

IUPAC2-(3-methylphenyl)-1H-benzo[f]benzimidazole-4,9-dione
SMILESCc1cccc(-c2nc3c([nH]2)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C18H12N2O2/c1-10-5-4-6-11(9-10)18-19-14-15(20-18)17(22)13-8-3-2-7-12(13)16(14)21/h2-9H,1H3,(H,19,20)
InChIKeyBLYJGLFUFFDXGK-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.16
Rot. Bonds1

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

2-(3-methylphenyl)-1H-benzo[f]benzimidazole-4,9-dione (PubChem CID 122368189) has the molecular formula C18H12N2O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1H-benzo[f]benzimidazole-4,9-dione.

Molecular Properties

Compound Name2-(3-methylphenyl)-1H-benzo[f]benzimidazole-4,9-dione
PubChem CID122368189
Molecular FormulaC18H12N2O2
Molecular Weight288.31 g/mol
Exact Mass288.09
IUPAC Name2-(3-methylphenyl)-1H-benzo[f]benzimidazole-4,9-dione
SMILESCc1cccc(-c2nc3c([nH]2)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C18H12N2O2/c1-10-5-4-6-11(9-10)18-19-14-15(20-18)17(22)13-8-3-2-7-12(13)16(14)21/h2-9H,1H3,(H,19,20)
InChIKeyBLYJGLFUFFDXGK-UHFFFAOYSA-N
XLogP3.16
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(3-methylphenyl)fluoren-9-one
CID 102493573
3-phenyl-1H-benzo[g]quinoxaline-2,5,10-trione
CID 927711
8-[3-(7H-acenaphthyleno[1,2-d]imidazol-8-yl)phenyl]-7H-acenaphthyleno[1,2-d]imidazole
CID 10917492
4-methoxy-6-(3-methylphenyl)-1H-1,3,5-triazin-2-one
CID 106515333
4-methyl-2-(3-methylphenyl)-5-propyl-1H-pyrimidin-6-one
CID 135418931
4-(methylaminomethyl)-2-(3-methylphenyl)-1H-pyrimidin-6-one
CID 135978433
4-hydroxy-2-(3-methylphenyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 55217017
5-chloro-2-(3-methylphenyl)-1H-imidazo[4,5-b]pyridine
CID 24904041
2-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-1H-benzo[f]benzimidazole-4,9-dione
CID 42646419
1,4,5,8-tetrakis(3-methylphenyl)anthracene-9,10-dione
CID 25054148
[2-(3-methylphenyl)-1H-benzimidazol-4-yl]methanamine
CID 104721321
4,5-bis(4-methylphenyl)-2-(3-propan-2-ylphenyl)-1H-imidazole
CID 59910776

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1H-benzo[f]benzimidazole-4,9-dione?
The IUPAC name of 2-(3-methylphenyl)-1H-benzo[f]benzimidazole-4,9-dione (CID 122368189) is 2-(3-methylphenyl)-1H-benzo[f]benzimidazole-4,9-dione.
What is the SMILES notation for 2-(3-methylphenyl)-1H-benzo[f]benzimidazole-4,9-dione?
The canonical SMILES for 2-(3-methylphenyl)-1H-benzo[f]benzimidazole-4,9-dione is Cc1cccc(-c2nc3c([nH]2)C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of 2-(3-methylphenyl)-1H-benzo[f]benzimidazole-4,9-dione?
The InChIKey is BLYJGLFUFFDXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2/c1-10-5-4-6-11(9-10)18-19-14-15(20-18)17(22)13-8-3-2-7-12(13)16(14)21/h2-9H,1H3,(H,19,20).
What are the key properties of 2-(3-methylphenyl)-1H-benzo[f]benzimidazole-4,9-dione?
2-(3-methylphenyl)-1H-benzo[f]benzimidazole-4,9-dione has a molecular weight of 288.31 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1H-benzo[f]benzimidazole-4,9-dione is sourced from PubChem (CID 122368189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).