1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxycyclohexen-1-yl]ethanone

C16H17N3O2 — CID 135403744

IUPAC1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxycyclohexen-1-yl]ethanone
SMILESCC(=O)C1=C(O)CCC/C1=N\Cc1nc2ccccc2[nH]1
InChIInChI=1S/C16H17N3O2/c1-10(20)16-13(7-4-8-14(16)21)17-9-15-18-11-5-2-3-6-12(11)19-15/h2-3,5-6,21H,4,7-9H2,1H3,(H,18,19)/b17-13+
InChIKeyXBGQNGCEEXFVGB-GHRIWEEISA-N
MW283.33 g/mol
LogP3.09
Rot. Bonds3

About 1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxycyclohexen-1-yl]ethanone

1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxycyclohexen-1-yl]ethanone (PubChem CID 135403744) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxycyclohexen-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxycyclohexen-1-yl]ethanone
PubChem CID135403744
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxycyclohexen-1-yl]ethanone
SMILESCC(=O)C1=C(O)CCC/C1=N\Cc1nc2ccccc2[nH]1
InChIInChI=1S/C16H17N3O2/c1-10(20)16-13(7-4-8-14(16)21)17-9-15-18-11-5-2-3-6-12(11)19-15/h2-3,5-6,21H,4,7-9H2,1H3,(H,18,19)/b17-13+
InChIKeyXBGQNGCEEXFVGB-GHRIWEEISA-N
XLogP3.09
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxycyclohexen-1-yl]ethanone?
The IUPAC name of 1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxycyclohexen-1-yl]ethanone (CID 135403744) is 1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxycyclohexen-1-yl]ethanone.
What is the SMILES notation for 1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxycyclohexen-1-yl]ethanone?
The canonical SMILES for 1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxycyclohexen-1-yl]ethanone is CC(=O)C1=C(O)CCC/C1=N\Cc1nc2ccccc2[nH]1.
What is the InChIKey of 1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxycyclohexen-1-yl]ethanone?
The InChIKey is XBGQNGCEEXFVGB-GHRIWEEISA-N. The full InChI is InChI=1S/C16H17N3O2/c1-10(20)16-13(7-4-8-14(16)21)17-9-15-18-11-5-2-3-6-12(11)19-15/h2-3,5-6,21H,4,7-9H2,1H3,(H,18,19)/b17-13+.
What are the key properties of 1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxycyclohexen-1-yl]ethanone?
1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxycyclohexen-1-yl]ethanone has a molecular weight of 283.33 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxycyclohexen-1-yl]ethanone is sourced from PubChem (CID 135403744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).