1-(2,5-dihydropyrrol-1-yl)octan-1-one

C12H21NO — CID 10535857

IUPAC1-(2,5-dihydropyrrol-1-yl)octan-1-one
SMILESCCCCCCCC(=O)N1CC=CC1
InChIInChI=1S/C12H21NO/c1-2-3-4-5-6-9-12(14)13-10-7-8-11-13/h7-8H,2-6,9-11H2,1H3
InChIKeyADEZFTIPKSHFFD-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.75
Rot. Bonds6

About 1-(2,5-dihydropyrrol-1-yl)octan-1-one

1-(2,5-dihydropyrrol-1-yl)octan-1-one (PubChem CID 10535857) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(2,5-dihydropyrrol-1-yl)octan-1-one.

Molecular Properties

Compound Name1-(2,5-dihydropyrrol-1-yl)octan-1-one
PubChem CID10535857
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(2,5-dihydropyrrol-1-yl)octan-1-one
SMILESCCCCCCCC(=O)N1CC=CC1
InChIInChI=1S/C12H21NO/c1-2-3-4-5-6-9-12(14)13-10-7-8-11-13/h7-8H,2-6,9-11H2,1H3
InChIKeyADEZFTIPKSHFFD-UHFFFAOYSA-N
XLogP2.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydropyrrol-1-yl)octan-1-one?
The IUPAC name of 1-(2,5-dihydropyrrol-1-yl)octan-1-one (CID 10535857) is 1-(2,5-dihydropyrrol-1-yl)octan-1-one.
What is the SMILES notation for 1-(2,5-dihydropyrrol-1-yl)octan-1-one?
The canonical SMILES for 1-(2,5-dihydropyrrol-1-yl)octan-1-one is CCCCCCCC(=O)N1CC=CC1.
What is the InChIKey of 1-(2,5-dihydropyrrol-1-yl)octan-1-one?
The InChIKey is ADEZFTIPKSHFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-2-3-4-5-6-9-12(14)13-10-7-8-11-13/h7-8H,2-6,9-11H2,1H3.
What are the key properties of 1-(2,5-dihydropyrrol-1-yl)octan-1-one?
1-(2,5-dihydropyrrol-1-yl)octan-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydropyrrol-1-yl)octan-1-one is sourced from PubChem (CID 10535857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).