3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one

C13H22N2O — CID 17168626

IUPAC3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
SMILESCCCC12CCC(=O)N1C1CCCCC1N2
InChIInChI=1S/C13H22N2O/c1-2-8-13-9-7-12(16)15(13)11-6-4-3-5-10(11)14-13/h10-11,14H,2-9H2,1H3
InChIKeyHFBNSQOMCGXKBX-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.02
Rot. Bonds2

About 3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one

3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one (PubChem CID 17168626) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
PubChem CID17168626
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
SMILESCCCC12CCC(=O)N1C1CCCCC1N2
InChIInChI=1S/C13H22N2O/c1-2-8-13-9-7-12(16)15(13)11-6-4-3-5-10(11)14-13/h10-11,14H,2-9H2,1H3
InChIKeyHFBNSQOMCGXKBX-UHFFFAOYSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
The IUPAC name of 3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one (CID 17168626) is 3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one.
What is the SMILES notation for 3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
The canonical SMILES for 3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one is CCCC12CCC(=O)N1C1CCCCC1N2.
What is the InChIKey of 3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
The InChIKey is HFBNSQOMCGXKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-2-8-13-9-7-12(16)15(13)11-6-4-3-5-10(11)14-13/h10-11,14H,2-9H2,1H3.
What are the key properties of 3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one has a molecular weight of 222.33 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one is sourced from PubChem (CID 17168626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).