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

C14H20N2O2 — CID 135616431

IUPAC2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxy-5-methylcyclohex-2-en-1-one
SMILESCC1CC(=O)C(C2=NC3CCCCC3N2)=C(O)C1
InChIInChI=1S/C14H20N2O2/c1-8-6-11(17)13(12(18)7-8)14-15-9-4-2-3-5-10(9)16-14/h8-10,17H,2-7H2,1H3,(H,15,16)
InChIKeyGNTTWSPLDRWFQE-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.11
Rot. Bonds1

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

2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxy-5-methylcyclohex-2-en-1-one (PubChem CID 135616431) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxy-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxy-5-methylcyclohex-2-en-1-one
PubChem CID135616431
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxy-5-methylcyclohex-2-en-1-one
SMILESCC1CC(=O)C(C2=NC3CCCCC3N2)=C(O)C1
InChIInChI=1S/C14H20N2O2/c1-8-6-11(17)13(12(18)7-8)14-15-9-4-2-3-5-10(9)16-14/h8-10,17H,2-7H2,1H3,(H,15,16)
InChIKeyGNTTWSPLDRWFQE-UHFFFAOYSA-N
XLogP2.11
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxy-5-methylcyclohex-2-en-1-one with MolForge

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Related Compounds

3-Hydroxy-5,5-dimethyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one
CID 135413005
2-Imidazolidin-2-ylidene-5,5-dimethylcyclohexane-1,3-dione
CID 135499053
2-(2-Imidazolidinylidene)-1,3-cyclohexanedione
CID 135727308
3-Hydroxy-5,5-dimethyl-2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one
CID 135759136
5-(1-Methylethyl)-2-(2-imidazolidinylidene)-1,3-cyclohexanedione
CID 135759137
3-Hydroxy-2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-5-propan-2-ylcyclohex-2-en-1-one
CID 135759140
5-butan-2-yl-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxycyclohex-2-en-1-one
CID 135759145
5-Butan-2-yl-3-hydroxy-2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one
CID 135759147
2-(6-Ethyl-1,4,5,6-tetrahydropyrimidin-2-yl)-3-hydroxy-5-propan-2-ylcyclohex-2-en-1-one
CID 135759148
2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxy-5-methyl-5-propan-2-ylcyclohex-2-en-1-one
CID 135759150
2-(6-Ethyl-1,4,5,6-tetrahydropyrimidin-2-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135759162
3-Hydroxy-5-methyl-2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-5-propan-2-ylcyclohex-2-en-1-one
CID 135759164

Frequently Asked Questions

What is the IUPAC name of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxy-5-methylcyclohex-2-en-1-one?
The IUPAC name of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxy-5-methylcyclohex-2-en-1-one (CID 135616431) is 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxy-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxy-5-methylcyclohex-2-en-1-one?
The canonical SMILES for 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxy-5-methylcyclohex-2-en-1-one is CC1CC(=O)C(C2=NC3CCCCC3N2)=C(O)C1.
What is the InChIKey of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxy-5-methylcyclohex-2-en-1-one?
The InChIKey is GNTTWSPLDRWFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-8-6-11(17)13(12(18)7-8)14-15-9-4-2-3-5-10(9)16-14/h8-10,17H,2-7H2,1H3,(H,15,16).
What are the key properties of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxy-5-methylcyclohex-2-en-1-one?
2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-3-hydroxy-5-methylcyclohex-2-en-1-one has a molecular weight of 248.33 g/mol, XLogP of 2.11, 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-hydroxy-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 135616431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).