2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxycyclohex-2-en-1-one

C13H18N2O2 — CID 135616430

IUPAC2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1C1=NC2CCCCC2N1
InChIInChI=1S/C13H18N2O2/c16-10-6-3-7-11(17)12(10)13-14-8-4-1-2-5-9(8)15-13/h8-9,16H,1-7H2,(H,14,15)
InChIKeyDRLFTFMRIZOGFE-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.86
Rot. Bonds1

About 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxycyclohex-2-en-1-one

2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 135616430) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxycyclohex-2-en-1-one
PubChem CID135616430
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1C1=NC2CCCCC2N1
InChIInChI=1S/C13H18N2O2/c16-10-6-3-7-11(17)12(10)13-14-8-4-1-2-5-9(8)15-13/h8-9,16H,1-7H2,(H,14,15)
InChIKeyDRLFTFMRIZOGFE-UHFFFAOYSA-N
XLogP1.86
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxycyclohex-2-en-1-one (CID 135616430) is 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxycyclohex-2-en-1-one is O=C1CCCC(O)=C1C1=NC2CCCCC2N1.
What is the InChIKey of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is DRLFTFMRIZOGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c16-10-6-3-7-11(17)12(10)13-14-8-4-1-2-5-9(8)15-13/h8-9,16H,1-7H2,(H,14,15).
What are the key properties of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxycyclohex-2-en-1-one?
2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 234.30 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135616430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).