3-cyclohexyl-2-methylbenzo[f]benzimidazole-4,9-dione

C18H18N2O2 — CID 4065173

IUPAC3-cyclohexyl-2-methylbenzo[f]benzimidazole-4,9-dione
SMILESCc1nc2c(n1C1CCCCC1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H18N2O2/c1-11-19-15-16(20(11)12-7-3-2-4-8-12)18(22)14-10-6-5-9-13(14)17(15)21/h5-6,9-10,12H,2-4,7-8H2,1H3
InChIKeyQLVBDHJSLPKORV-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.47
Rot. Bonds1

About 3-cyclohexyl-2-methylbenzo[f]benzimidazole-4,9-dione

3-cyclohexyl-2-methylbenzo[f]benzimidazole-4,9-dione (PubChem CID 4065173) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-cyclohexyl-2-methylbenzo[f]benzimidazole-4,9-dione.

Molecular Properties

Compound Name3-cyclohexyl-2-methylbenzo[f]benzimidazole-4,9-dione
PubChem CID4065173
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name3-cyclohexyl-2-methylbenzo[f]benzimidazole-4,9-dione
SMILESCc1nc2c(n1C1CCCCC1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H18N2O2/c1-11-19-15-16(20(11)12-7-3-2-4-8-12)18(22)14-10-6-5-9-13(14)17(15)21/h5-6,9-10,12H,2-4,7-8H2,1H3
InChIKeyQLVBDHJSLPKORV-UHFFFAOYSA-N
XLogP3.47
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
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-cyclohexyl-2-methylbenzo[f]benzimidazole-4,9-dione?
The IUPAC name of 3-cyclohexyl-2-methylbenzo[f]benzimidazole-4,9-dione (CID 4065173) is 3-cyclohexyl-2-methylbenzo[f]benzimidazole-4,9-dione.
What is the SMILES notation for 3-cyclohexyl-2-methylbenzo[f]benzimidazole-4,9-dione?
The canonical SMILES for 3-cyclohexyl-2-methylbenzo[f]benzimidazole-4,9-dione is Cc1nc2c(n1C1CCCCC1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-cyclohexyl-2-methylbenzo[f]benzimidazole-4,9-dione?
The InChIKey is QLVBDHJSLPKORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-11-19-15-16(20(11)12-7-3-2-4-8-12)18(22)14-10-6-5-9-13(14)17(15)21/h5-6,9-10,12H,2-4,7-8H2,1H3.
What are the key properties of 3-cyclohexyl-2-methylbenzo[f]benzimidazole-4,9-dione?
3-cyclohexyl-2-methylbenzo[f]benzimidazole-4,9-dione has a molecular weight of 294.35 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-methylbenzo[f]benzimidazole-4,9-dione is sourced from PubChem (CID 4065173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).