4,6,7-trimethyl-3a,4,7,7a-tetrahydro-1H-benzimidazole

C10H16N2 — CID 170440614

IUPAC4,6,7-trimethyl-3a,4,7,7a-tetrahydro-1H-benzimidazole
SMILESCC1=CC(C)C2N=CNC2C1C
InChIInChI=1S/C10H16N2/c1-6-4-7(2)9-10(8(6)3)12-5-11-9/h4-5,7-10H,1-3H3,(H,11,12)
InChIKeyGMLFVBGOWSOPHR-UHFFFAOYSA-N
MW164.25 g/mol
LogP1.59
Rot. Bonds

About 4,6,7-trimethyl-3a,4,7,7a-tetrahydro-1H-benzimidazole

4,6,7-trimethyl-3a,4,7,7a-tetrahydro-1H-benzimidazole (PubChem CID 170440614) has the molecular formula C10H16N2 and a molecular weight of 164.25 g/mol. Its IUPAC name is 4,6,7-trimethyl-3a,4,7,7a-tetrahydro-1H-benzimidazole.

Molecular Properties

Compound Name4,6,7-trimethyl-3a,4,7,7a-tetrahydro-1H-benzimidazole
PubChem CID170440614
Molecular FormulaC10H16N2
Molecular Weight164.25 g/mol
Exact Mass164.13
IUPAC Name4,6,7-trimethyl-3a,4,7,7a-tetrahydro-1H-benzimidazole
SMILESCC1=CC(C)C2N=CNC2C1C
InChIInChI=1S/C10H16N2/c1-6-4-7(2)9-10(8(6)3)12-5-11-9/h4-5,7-10H,1-3H3,(H,11,12)
InChIKeyGMLFVBGOWSOPHR-UHFFFAOYSA-N
XLogP1.59
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6,7-trimethyl-3a,4,7,7a-tetrahydro-1H-benzimidazole?
The IUPAC name of 4,6,7-trimethyl-3a,4,7,7a-tetrahydro-1H-benzimidazole (CID 170440614) is 4,6,7-trimethyl-3a,4,7,7a-tetrahydro-1H-benzimidazole.
What is the SMILES notation for 4,6,7-trimethyl-3a,4,7,7a-tetrahydro-1H-benzimidazole?
The canonical SMILES for 4,6,7-trimethyl-3a,4,7,7a-tetrahydro-1H-benzimidazole is CC1=CC(C)C2N=CNC2C1C.
What is the InChIKey of 4,6,7-trimethyl-3a,4,7,7a-tetrahydro-1H-benzimidazole?
The InChIKey is GMLFVBGOWSOPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2/c1-6-4-7(2)9-10(8(6)3)12-5-11-9/h4-5,7-10H,1-3H3,(H,11,12).
What are the key properties of 4,6,7-trimethyl-3a,4,7,7a-tetrahydro-1H-benzimidazole?
4,6,7-trimethyl-3a,4,7,7a-tetrahydro-1H-benzimidazole has a molecular weight of 164.25 g/mol, XLogP of 1.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7-trimethyl-3a,4,7,7a-tetrahydro-1H-benzimidazole is sourced from PubChem (CID 170440614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).