1,5,6-trimethyl-2-(2-methylprop-1-enyl)benzimidazole-4,7-dione

C14H16N2O2 — CID 25111675

IUPAC1,5,6-trimethyl-2-(2-methylprop-1-enyl)benzimidazole-4,7-dione
SMILESCC(C)=Cc1nc2c(n1C)C(=O)C(C)=C(C)C2=O
InChIInChI=1S/C14H16N2O2/c1-7(2)6-10-15-11-12(16(10)5)14(18)9(4)8(3)13(11)17/h6H,1-5H3
InChIKeyWHSLILRUBACXAI-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.56
Rot. Bonds1

About 1,5,6-trimethyl-2-(2-methylprop-1-enyl)benzimidazole-4,7-dione

1,5,6-trimethyl-2-(2-methylprop-1-enyl)benzimidazole-4,7-dione (PubChem CID 25111675) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1,5,6-trimethyl-2-(2-methylprop-1-enyl)benzimidazole-4,7-dione.

Molecular Properties

Compound Name1,5,6-trimethyl-2-(2-methylprop-1-enyl)benzimidazole-4,7-dione
PubChem CID25111675
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1,5,6-trimethyl-2-(2-methylprop-1-enyl)benzimidazole-4,7-dione
SMILESCC(C)=Cc1nc2c(n1C)C(=O)C(C)=C(C)C2=O
InChIInChI=1S/C14H16N2O2/c1-7(2)6-10-15-11-12(16(10)5)14(18)9(4)8(3)13(11)17/h6H,1-5H3
InChIKeyWHSLILRUBACXAI-UHFFFAOYSA-N
XLogP2.56
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.56
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 1,5,6-trimethyl-2-(2-methylprop-1-enyl)benzimidazole-4,7-dione?
The IUPAC name of 1,5,6-trimethyl-2-(2-methylprop-1-enyl)benzimidazole-4,7-dione (CID 25111675) is 1,5,6-trimethyl-2-(2-methylprop-1-enyl)benzimidazole-4,7-dione.
What is the SMILES notation for 1,5,6-trimethyl-2-(2-methylprop-1-enyl)benzimidazole-4,7-dione?
The canonical SMILES for 1,5,6-trimethyl-2-(2-methylprop-1-enyl)benzimidazole-4,7-dione is CC(C)=Cc1nc2c(n1C)C(=O)C(C)=C(C)C2=O.
What is the InChIKey of 1,5,6-trimethyl-2-(2-methylprop-1-enyl)benzimidazole-4,7-dione?
The InChIKey is WHSLILRUBACXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-7(2)6-10-15-11-12(16(10)5)14(18)9(4)8(3)13(11)17/h6H,1-5H3.
What are the key properties of 1,5,6-trimethyl-2-(2-methylprop-1-enyl)benzimidazole-4,7-dione?
1,5,6-trimethyl-2-(2-methylprop-1-enyl)benzimidazole-4,7-dione has a molecular weight of 244.29 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6-trimethyl-2-(2-methylprop-1-enyl)benzimidazole-4,7-dione is sourced from PubChem (CID 25111675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).