2-phenyl-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol

C13H16N2O — CID 115065622

IUPAC2-phenyl-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
SMILESOC1CCC2N=C(c3ccccc3)NC2C1
InChIInChI=1S/C13H16N2O/c16-10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-5,10-12,16H,6-8H2,(H,14,15)
InChIKeyQUEJXPQHMVUDHM-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.32
Rot. Bonds1

About 2-phenyl-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol

2-phenyl-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol (PubChem CID 115065622) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-phenyl-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol.

Molecular Properties

Compound Name2-phenyl-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
PubChem CID115065622
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-phenyl-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
SMILESOC1CCC2N=C(c3ccccc3)NC2C1
InChIInChI=1S/C13H16N2O/c16-10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-5,10-12,16H,6-8H2,(H,14,15)
InChIKeyQUEJXPQHMVUDHM-UHFFFAOYSA-N
XLogP1.32
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol?
The IUPAC name of 2-phenyl-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol (CID 115065622) is 2-phenyl-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol.
What is the SMILES notation for 2-phenyl-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol?
The canonical SMILES for 2-phenyl-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol is OC1CCC2N=C(c3ccccc3)NC2C1.
What is the InChIKey of 2-phenyl-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol?
The InChIKey is QUEJXPQHMVUDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c16-10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-5,10-12,16H,6-8H2,(H,14,15).
What are the key properties of 2-phenyl-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol?
2-phenyl-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol has a molecular weight of 216.28 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol is sourced from PubChem (CID 115065622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).