1-(3,4-dihydro-2H-pyrrol-5-yl)hexan-1-one

C10H17NO — CID 529250

IUPAC1-(3,4-dihydro-2H-pyrrol-5-yl)hexan-1-one
SMILESCCCCCC(=O)C1=NCCC1
InChIInChI=1S/C10H17NO/c1-2-3-4-7-10(12)9-6-5-8-11-9/h2-8H2,1H3
InChIKeyAOTAURKLJAXOEJ-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.37
Rot. Bonds5

About 1-(3,4-dihydro-2H-pyrrol-5-yl)hexan-1-one

1-(3,4-dihydro-2H-pyrrol-5-yl)hexan-1-one (PubChem CID 529250) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyrrol-5-yl)hexan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyrrol-5-yl)hexan-1-one
PubChem CID529250
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name1-(3,4-dihydro-2H-pyrrol-5-yl)hexan-1-one
SMILESCCCCCC(=O)C1=NCCC1
InChIInChI=1S/C10H17NO/c1-2-3-4-7-10(12)9-6-5-8-11-9/h2-8H2,1H3
InChIKeyAOTAURKLJAXOEJ-UHFFFAOYSA-N
XLogP2.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Propionylpyrroline
CID 529251
2-Acetyl-1-pyrroline
CID 522834
6-Acetyl-2,3,4,5-tetrahydropyridine
CID 520300
1-(6-Methyl-2,3,4,5-tetrahydro-pyridin-2-yl)-propan-2-one
CID 90878365
1-[(2R)-6-methyl-2,3,4,5-tetrahydropyridin-2-yl]propan-2-one
CID 101663292
2-Propionyl-3,4,5,6-tetrahydropyridine
CID 522743
1-(5,5-Dideuterio-3,4-dihydropyrrol-2-yl)ethanone
CID 87340164
13-Azabicyclo[10.1.0]tridec-12-en-2-one
CID 12637116
1-[(2R)-2-propyl-2,3,4,5-tetrahydropyridin-6-yl]heptan-3-one
CID 134848008
1-(2-Propyl-2,3,4,5-tetrahydropyridin-6-yl)heptan-3-one
CID 134861026
Pentadeuterio-2-acetyl-1-pyrroline
CID 146018659
1-Pyrroline, 2-butanoyl
CID 529249

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyrrol-5-yl)hexan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyrrol-5-yl)hexan-1-one (CID 529250) is 1-(3,4-dihydro-2H-pyrrol-5-yl)hexan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyrrol-5-yl)hexan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyrrol-5-yl)hexan-1-one is CCCCCC(=O)C1=NCCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyrrol-5-yl)hexan-1-one?
The InChIKey is AOTAURKLJAXOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-2-3-4-7-10(12)9-6-5-8-11-9/h2-8H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-pyrrol-5-yl)hexan-1-one?
1-(3,4-dihydro-2H-pyrrol-5-yl)hexan-1-one has a molecular weight of 167.25 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyrrol-5-yl)hexan-1-one is sourced from PubChem (CID 529250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).