5-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1H-imidazole

C12H18N2 — CID 59976346

IUPAC5-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1H-imidazole
SMILESc1ncc(CC2C[C@H]3CCC[C@H]3C2)[nH]1
InChIInChI=1S/C12H18N2/c1-2-10-4-9(5-11(10)3-1)6-12-7-13-8-14-12/h7-11H,1-6H2,(H,13,14)/t9?,10-,11+
InChIKeyVLGBWXVMMYTRCE-FGWVZKOKSA-N
MW190.29 g/mol
LogP2.78
Rot. Bonds2

About 5-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1H-imidazole

5-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1H-imidazole (PubChem CID 59976346) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 5-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1H-imidazole.

Molecular Properties

Compound Name5-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1H-imidazole
PubChem CID59976346
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name5-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1H-imidazole
SMILESc1ncc(CC2C[C@H]3CCC[C@H]3C2)[nH]1
InChIInChI=1S/C12H18N2/c1-2-10-4-9(5-11(10)3-1)6-12-7-13-8-14-12/h7-11H,1-6H2,(H,13,14)/t9?,10-,11+
InChIKeyVLGBWXVMMYTRCE-FGWVZKOKSA-N
XLogP2.78
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1H-imidazole?
The IUPAC name of 5-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1H-imidazole (CID 59976346) is 5-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1H-imidazole.
What is the SMILES notation for 5-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1H-imidazole?
The canonical SMILES for 5-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1H-imidazole is c1ncc(CC2C[C@H]3CCC[C@H]3C2)[nH]1.
What is the InChIKey of 5-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1H-imidazole?
The InChIKey is VLGBWXVMMYTRCE-FGWVZKOKSA-N. The full InChI is InChI=1S/C12H18N2/c1-2-10-4-9(5-11(10)3-1)6-12-7-13-8-14-12/h7-11H,1-6H2,(H,13,14)/t9?,10-,11+.
What are the key properties of 5-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1H-imidazole?
5-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1H-imidazole has a molecular weight of 190.29 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1H-imidazole is sourced from PubChem (CID 59976346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).