2-methyl-1,3-dipropyl-2H-benzo[f]benzimidazole-4,9-dione

C18H22N2O2 — CID 155328336

IUPAC2-methyl-1,3-dipropyl-2H-benzo[f]benzimidazole-4,9-dione
SMILESCCCN1C2=C(C(=O)c3ccccc3C2=O)N(CCC)C1C
InChIInChI=1S/C18H22N2O2/c1-4-10-19-12(3)20(11-5-2)16-15(19)17(21)13-8-6-7-9-14(13)18(16)22/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyCVJGBKNOENPVDK-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.06
Rot. Bonds4

About 2-methyl-1,3-dipropyl-2H-benzo[f]benzimidazole-4,9-dione

2-methyl-1,3-dipropyl-2H-benzo[f]benzimidazole-4,9-dione (PubChem CID 155328336) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-methyl-1,3-dipropyl-2H-benzo[f]benzimidazole-4,9-dione.

Molecular Properties

Compound Name2-methyl-1,3-dipropyl-2H-benzo[f]benzimidazole-4,9-dione
PubChem CID155328336
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name2-methyl-1,3-dipropyl-2H-benzo[f]benzimidazole-4,9-dione
SMILESCCCN1C2=C(C(=O)c3ccccc3C2=O)N(CCC)C1C
InChIInChI=1S/C18H22N2O2/c1-4-10-19-12(3)20(11-5-2)16-15(19)17(21)13-8-6-7-9-14(13)18(16)22/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyCVJGBKNOENPVDK-UHFFFAOYSA-N
XLogP3.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.06
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 2-methyl-1,3-dipropyl-2H-benzo[f]benzimidazole-4,9-dione?
The IUPAC name of 2-methyl-1,3-dipropyl-2H-benzo[f]benzimidazole-4,9-dione (CID 155328336) is 2-methyl-1,3-dipropyl-2H-benzo[f]benzimidazole-4,9-dione.
What is the SMILES notation for 2-methyl-1,3-dipropyl-2H-benzo[f]benzimidazole-4,9-dione?
The canonical SMILES for 2-methyl-1,3-dipropyl-2H-benzo[f]benzimidazole-4,9-dione is CCCN1C2=C(C(=O)c3ccccc3C2=O)N(CCC)C1C.
What is the InChIKey of 2-methyl-1,3-dipropyl-2H-benzo[f]benzimidazole-4,9-dione?
The InChIKey is CVJGBKNOENPVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-4-10-19-12(3)20(11-5-2)16-15(19)17(21)13-8-6-7-9-14(13)18(16)22/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of 2-methyl-1,3-dipropyl-2H-benzo[f]benzimidazole-4,9-dione?
2-methyl-1,3-dipropyl-2H-benzo[f]benzimidazole-4,9-dione has a molecular weight of 298.39 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-dipropyl-2H-benzo[f]benzimidazole-4,9-dione is sourced from PubChem (CID 155328336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).