1-(2-pyrrol-1-ylphenyl)hexan-1-one

C16H19NO — CID 20721022

IUPAC1-(2-pyrrol-1-ylphenyl)hexan-1-one
SMILESCCCCCC(=O)c1ccccc1-n1cccc1
InChIInChI=1S/C16H19NO/c1-2-3-4-11-16(18)14-9-5-6-10-15(14)17-12-7-8-13-17/h5-10,12-13H,2-4,11H2,1H3
InChIKeyXWPFZUAALJHSQR-UHFFFAOYSA-N
MW241.33 g/mol
LogP4.24
Rot. Bonds6

About 1-(2-pyrrol-1-ylphenyl)hexan-1-one

1-(2-pyrrol-1-ylphenyl)hexan-1-one (PubChem CID 20721022) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-(2-pyrrol-1-ylphenyl)hexan-1-one.

Molecular Properties

Compound Name1-(2-pyrrol-1-ylphenyl)hexan-1-one
PubChem CID20721022
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name1-(2-pyrrol-1-ylphenyl)hexan-1-one
SMILESCCCCCC(=O)c1ccccc1-n1cccc1
InChIInChI=1S/C16H19NO/c1-2-3-4-11-16(18)14-9-5-6-10-15(14)17-12-7-8-13-17/h5-10,12-13H,2-4,11H2,1H3
InChIKeyXWPFZUAALJHSQR-UHFFFAOYSA-N
XLogP4.24
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 54.24
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

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CID 114963350
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1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(2-aminophenyl)pentadecan-1-one
CID 101449964
1-(2-aminophenyl)octan-1-one
CID 64829239
1-(2-ethylphenyl)pentan-1-one;pentane
CID 142147591
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
1-(2-benzoylphenyl)hexan-1-one
CID 158745155
1-naphthalen-1-yldodecan-1-one
CID 3424169
1-(2-methyl-3-pyridinyl)hexan-1-one
CID 105087719
1-(2-methoxyphenyl)undecan-1-one
CID 63411736
2-octanoylbenzonitrile
CID 141041732

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrrol-1-ylphenyl)hexan-1-one?
The IUPAC name of 1-(2-pyrrol-1-ylphenyl)hexan-1-one (CID 20721022) is 1-(2-pyrrol-1-ylphenyl)hexan-1-one.
What is the SMILES notation for 1-(2-pyrrol-1-ylphenyl)hexan-1-one?
The canonical SMILES for 1-(2-pyrrol-1-ylphenyl)hexan-1-one is CCCCCC(=O)c1ccccc1-n1cccc1.
What is the InChIKey of 1-(2-pyrrol-1-ylphenyl)hexan-1-one?
The InChIKey is XWPFZUAALJHSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-2-3-4-11-16(18)14-9-5-6-10-15(14)17-12-7-8-13-17/h5-10,12-13H,2-4,11H2,1H3.
What are the key properties of 1-(2-pyrrol-1-ylphenyl)hexan-1-one?
1-(2-pyrrol-1-ylphenyl)hexan-1-one has a molecular weight of 241.33 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrrol-1-ylphenyl)hexan-1-one is sourced from PubChem (CID 20721022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).