2-(benzimidazol-1-ylmethyl)-5,5-dimethylcyclohexane-1,3-dione

C16H18N2O2 — CID 166596637

IUPAC2-(benzimidazol-1-ylmethyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(Cn2cnc3ccccc32)C(=O)C1
InChIInChI=1S/C16H18N2O2/c1-16(2)7-14(19)11(15(20)8-16)9-18-10-17-12-5-3-4-6-13(12)18/h3-6,10-11H,7-9H2,1-2H3
InChIKeyKVRIYGASHITBFK-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.61
Rot. Bonds2

About 2-(benzimidazol-1-ylmethyl)-5,5-dimethylcyclohexane-1,3-dione

2-(benzimidazol-1-ylmethyl)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 166596637) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-(benzimidazol-1-ylmethyl)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(benzimidazol-1-ylmethyl)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID166596637
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2-(benzimidazol-1-ylmethyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(Cn2cnc3ccccc32)C(=O)C1
InChIInChI=1S/C16H18N2O2/c1-16(2)7-14(19)11(15(20)8-16)9-18-10-17-12-5-3-4-6-13(12)18/h3-6,10-11H,7-9H2,1-2H3
InChIKeyKVRIYGASHITBFK-UHFFFAOYSA-N
XLogP2.61
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-ylmethyl)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(benzimidazol-1-ylmethyl)-5,5-dimethylcyclohexane-1,3-dione (CID 166596637) is 2-(benzimidazol-1-ylmethyl)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(benzimidazol-1-ylmethyl)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(benzimidazol-1-ylmethyl)-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(Cn2cnc3ccccc32)C(=O)C1.
What is the InChIKey of 2-(benzimidazol-1-ylmethyl)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is KVRIYGASHITBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-16(2)7-14(19)11(15(20)8-16)9-18-10-17-12-5-3-4-6-13(12)18/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of 2-(benzimidazol-1-ylmethyl)-5,5-dimethylcyclohexane-1,3-dione?
2-(benzimidazol-1-ylmethyl)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 270.33 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-ylmethyl)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 166596637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).