9-propan-2-yl-2,5,6,6a,7,8,9,9a-octahydrooxocino[2,3-c]pyrrole

C12H21NO — CID 170356772

IUPAC9-propan-2-yl-2,5,6,6a,7,8,9,9a-octahydrooxocino[2,3-c]pyrrole
SMILESCC(C)C1NCC2CCC=CCOC21
InChIInChI=1S/C12H21NO/c1-9(2)11-12-10(8-13-11)6-4-3-5-7-14-12/h3,5,9-13H,4,6-8H2,1-2H3
InChIKeyPVWJUYWMDZYNNG-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.97
Rot. Bonds1

About 9-propan-2-yl-2,5,6,6a,7,8,9,9a-octahydrooxocino[2,3-c]pyrrole

9-propan-2-yl-2,5,6,6a,7,8,9,9a-octahydrooxocino[2,3-c]pyrrole (PubChem CID 170356772) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 9-propan-2-yl-2,5,6,6a,7,8,9,9a-octahydrooxocino[2,3-c]pyrrole.

Molecular Properties

Compound Name9-propan-2-yl-2,5,6,6a,7,8,9,9a-octahydrooxocino[2,3-c]pyrrole
PubChem CID170356772
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name9-propan-2-yl-2,5,6,6a,7,8,9,9a-octahydrooxocino[2,3-c]pyrrole
SMILESCC(C)C1NCC2CCC=CCOC21
InChIInChI=1S/C12H21NO/c1-9(2)11-12-10(8-13-11)6-4-3-5-7-14-12/h3,5,9-13H,4,6-8H2,1-2H3
InChIKeyPVWJUYWMDZYNNG-UHFFFAOYSA-N
XLogP1.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-propan-2-yl-2,5,6,6a,7,8,9,9a-octahydrooxocino[2,3-c]pyrrole?
The IUPAC name of 9-propan-2-yl-2,5,6,6a,7,8,9,9a-octahydrooxocino[2,3-c]pyrrole (CID 170356772) is 9-propan-2-yl-2,5,6,6a,7,8,9,9a-octahydrooxocino[2,3-c]pyrrole.
What is the SMILES notation for 9-propan-2-yl-2,5,6,6a,7,8,9,9a-octahydrooxocino[2,3-c]pyrrole?
The canonical SMILES for 9-propan-2-yl-2,5,6,6a,7,8,9,9a-octahydrooxocino[2,3-c]pyrrole is CC(C)C1NCC2CCC=CCOC21.
What is the InChIKey of 9-propan-2-yl-2,5,6,6a,7,8,9,9a-octahydrooxocino[2,3-c]pyrrole?
The InChIKey is PVWJUYWMDZYNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-9(2)11-12-10(8-13-11)6-4-3-5-7-14-12/h3,5,9-13H,4,6-8H2,1-2H3.
What are the key properties of 9-propan-2-yl-2,5,6,6a,7,8,9,9a-octahydrooxocino[2,3-c]pyrrole?
9-propan-2-yl-2,5,6,6a,7,8,9,9a-octahydrooxocino[2,3-c]pyrrole has a molecular weight of 195.31 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-2,5,6,6a,7,8,9,9a-octahydrooxocino[2,3-c]pyrrole is sourced from PubChem (CID 170356772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).