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

C14H20N2O2 — CID 135896490

IUPAC2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one
SMILESCC1CC(=O)C(C2=N[C@H]3CCCC[C@@H]3N2)=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)/t8?,9-,10-/m0/s1
InChIKeyGNTTWSPLDRWFQE-AGROOBSYSA-N
MW248.33 g/mol
LogP2.11
Rot. Bonds1

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

2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one (PubChem CID 135896490) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one
PubChem CID135896490
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one
SMILESCC1CC(=O)C(C2=N[C@H]3CCCC[C@@H]3N2)=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)/t8?,9-,10-/m0/s1
InChIKeyGNTTWSPLDRWFQE-AGROOBSYSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one?
The IUPAC name of 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one (CID 135896490) is 2-[(3aS,7aS)-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-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one is CC1CC(=O)C(C2=N[C@H]3CCCC[C@@H]3N2)=C(O)C1.
What is the InChIKey of 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one?
The InChIKey is GNTTWSPLDRWFQE-AGROOBSYSA-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)/t8?,9-,10-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one?
2-[(3aS,7aS)-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-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 135896490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).