3-(2-methylpropyl)benzo[f]benzimidazole-4,9-dione

C15H14N2O2 — CID 18679019

IUPAC3-(2-methylpropyl)benzo[f]benzimidazole-4,9-dione
SMILESCC(C)Cn1cnc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H14N2O2/c1-9(2)7-17-8-16-12-13(17)15(19)11-6-4-3-5-10(11)14(12)18/h3-6,8-9H,7H2,1-2H3
InChIKeyBIRAJMWNEOGKHP-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.31
Rot. Bonds2

About 3-(2-methylpropyl)benzo[f]benzimidazole-4,9-dione

3-(2-methylpropyl)benzo[f]benzimidazole-4,9-dione (PubChem CID 18679019) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-(2-methylpropyl)benzo[f]benzimidazole-4,9-dione.

Molecular Properties

Compound Name3-(2-methylpropyl)benzo[f]benzimidazole-4,9-dione
PubChem CID18679019
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name3-(2-methylpropyl)benzo[f]benzimidazole-4,9-dione
SMILESCC(C)Cn1cnc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H14N2O2/c1-9(2)7-17-8-16-12-13(17)15(19)11-6-4-3-5-10(11)14(12)18/h3-6,8-9H,7H2,1-2H3
InChIKeyBIRAJMWNEOGKHP-UHFFFAOYSA-N
XLogP2.31
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.31
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-(2-methylpropyl)benzo[f]benzimidazole-4,9-dione?
The IUPAC name of 3-(2-methylpropyl)benzo[f]benzimidazole-4,9-dione (CID 18679019) is 3-(2-methylpropyl)benzo[f]benzimidazole-4,9-dione.
What is the SMILES notation for 3-(2-methylpropyl)benzo[f]benzimidazole-4,9-dione?
The canonical SMILES for 3-(2-methylpropyl)benzo[f]benzimidazole-4,9-dione is CC(C)Cn1cnc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-(2-methylpropyl)benzo[f]benzimidazole-4,9-dione?
The InChIKey is BIRAJMWNEOGKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-9(2)7-17-8-16-12-13(17)15(19)11-6-4-3-5-10(11)14(12)18/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)benzo[f]benzimidazole-4,9-dione?
3-(2-methylpropyl)benzo[f]benzimidazole-4,9-dione has a molecular weight of 254.29 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)benzo[f]benzimidazole-4,9-dione is sourced from PubChem (CID 18679019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).