6-(5-oxo-2H-pyrrol-1-yl)hexanal

C10H15NO2 — CID 122546645

IUPAC6-(5-oxo-2H-pyrrol-1-yl)hexanal
SMILESO=CCCCCCN1CC=CC1=O
InChIInChI=1S/C10H15NO2/c12-9-4-2-1-3-7-11-8-5-6-10(11)13/h5-6,9H,1-4,7-8H2
InChIKeyZCPCHJRFWIJRPW-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.14
Rot. Bonds6

About 6-(5-oxo-2H-pyrrol-1-yl)hexanal

6-(5-oxo-2H-pyrrol-1-yl)hexanal (PubChem CID 122546645) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 6-(5-oxo-2H-pyrrol-1-yl)hexanal.

Molecular Properties

Compound Name6-(5-oxo-2H-pyrrol-1-yl)hexanal
PubChem CID122546645
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name6-(5-oxo-2H-pyrrol-1-yl)hexanal
SMILESO=CCCCCCN1CC=CC1=O
InChIInChI=1S/C10H15NO2/c12-9-4-2-1-3-7-11-8-5-6-10(11)13/h5-6,9H,1-4,7-8H2
InChIKeyZCPCHJRFWIJRPW-UHFFFAOYSA-N
XLogP1.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-oxo-2H-pyrrol-1-yl)hexanal?
The IUPAC name of 6-(5-oxo-2H-pyrrol-1-yl)hexanal (CID 122546645) is 6-(5-oxo-2H-pyrrol-1-yl)hexanal.
What is the SMILES notation for 6-(5-oxo-2H-pyrrol-1-yl)hexanal?
The canonical SMILES for 6-(5-oxo-2H-pyrrol-1-yl)hexanal is O=CCCCCCN1CC=CC1=O.
What is the InChIKey of 6-(5-oxo-2H-pyrrol-1-yl)hexanal?
The InChIKey is ZCPCHJRFWIJRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c12-9-4-2-1-3-7-11-8-5-6-10(11)13/h5-6,9H,1-4,7-8H2.
What are the key properties of 6-(5-oxo-2H-pyrrol-1-yl)hexanal?
6-(5-oxo-2H-pyrrol-1-yl)hexanal has a molecular weight of 181.24 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-oxo-2H-pyrrol-1-yl)hexanal is sourced from PubChem (CID 122546645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).