2-methyl-2,3,3a,4,5,7a-hexahydro-1H-benzimidazole

C8H14N2 — CID 142001154

IUPAC2-methyl-2,3,3a,4,5,7a-hexahydro-1H-benzimidazole
SMILESCC1NC2C=CCCC2N1
InChIInChI=1S/C8H14N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2,4,6-10H,3,5H2,1H3
InChIKeyXETRXALBMAVBNV-UHFFFAOYSA-N
MW138.21 g/mol
LogP0.61
Rot. Bonds

About 2-methyl-2,3,3a,4,5,7a-hexahydro-1H-benzimidazole

2-methyl-2,3,3a,4,5,7a-hexahydro-1H-benzimidazole (PubChem CID 142001154) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is 2-methyl-2,3,3a,4,5,7a-hexahydro-1H-benzimidazole.

Molecular Properties

Compound Name2-methyl-2,3,3a,4,5,7a-hexahydro-1H-benzimidazole
PubChem CID142001154
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC Name2-methyl-2,3,3a,4,5,7a-hexahydro-1H-benzimidazole
SMILESCC1NC2C=CCCC2N1
InChIInChI=1S/C8H14N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2,4,6-10H,3,5H2,1H3
InChIKeyXETRXALBMAVBNV-UHFFFAOYSA-N
XLogP0.61
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 50.61
H-Bond Donors ≤ 52
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 2-methyl-2,3,3a,4,5,7a-hexahydro-1H-benzimidazole?
The IUPAC name of 2-methyl-2,3,3a,4,5,7a-hexahydro-1H-benzimidazole (CID 142001154) is 2-methyl-2,3,3a,4,5,7a-hexahydro-1H-benzimidazole.
What is the SMILES notation for 2-methyl-2,3,3a,4,5,7a-hexahydro-1H-benzimidazole?
The canonical SMILES for 2-methyl-2,3,3a,4,5,7a-hexahydro-1H-benzimidazole is CC1NC2C=CCCC2N1.
What is the InChIKey of 2-methyl-2,3,3a,4,5,7a-hexahydro-1H-benzimidazole?
The InChIKey is XETRXALBMAVBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2,4,6-10H,3,5H2,1H3.
What are the key properties of 2-methyl-2,3,3a,4,5,7a-hexahydro-1H-benzimidazole?
2-methyl-2,3,3a,4,5,7a-hexahydro-1H-benzimidazole has a molecular weight of 138.21 g/mol, XLogP of 0.61, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3,3a,4,5,7a-hexahydro-1H-benzimidazole is sourced from PubChem (CID 142001154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).