3-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

C10H18N2O — CID 67986591

IUPAC3-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESCC(C)N1C(=O)NC2CCCCC21
InChIInChI=1S/C10H18N2O/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)13/h7-9H,3-6H2,1-2H3,(H,11,13)
InChIKeyROSRGGINTVUQOU-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.73
Rot. Bonds1

About 3-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

3-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (PubChem CID 67986591) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 3-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
PubChem CID67986591
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name3-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESCC(C)N1C(=O)NC2CCCCC21
InChIInChI=1S/C10H18N2O/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)13/h7-9H,3-6H2,1-2H3,(H,11,13)
InChIKeyROSRGGINTVUQOU-UHFFFAOYSA-N
XLogP1.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The IUPAC name of 3-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (CID 67986591) is 3-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.
What is the SMILES notation for 3-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The canonical SMILES for 3-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is CC(C)N1C(=O)NC2CCCCC21.
What is the InChIKey of 3-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The InChIKey is ROSRGGINTVUQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)13/h7-9H,3-6H2,1-2H3,(H,11,13).
What are the key properties of 3-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
3-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one has a molecular weight of 182.27 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is sourced from PubChem (CID 67986591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).