1-[1-(2-hydroxypropyl)pyrrol-3-yl]-2-methylpropan-1-one

C11H17NO2 — CID 79097506

IUPAC1-[1-(2-hydroxypropyl)pyrrol-3-yl]-2-methylpropan-1-one
SMILESCC(O)Cn1ccc(C(=O)C(C)C)c1
InChIInChI=1S/C11H17NO2/c1-8(2)11(14)10-4-5-12(7-10)6-9(3)13/h4-5,7-9,13H,6H2,1-3H3
InChIKeyYBNUVKRGTFLUBI-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.71
Rot. Bonds4

About 1-[1-(2-hydroxypropyl)pyrrol-3-yl]-2-methylpropan-1-one

1-[1-(2-hydroxypropyl)pyrrol-3-yl]-2-methylpropan-1-one (PubChem CID 79097506) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-[1-(2-hydroxypropyl)pyrrol-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-(2-hydroxypropyl)pyrrol-3-yl]-2-methylpropan-1-one
PubChem CID79097506
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name1-[1-(2-hydroxypropyl)pyrrol-3-yl]-2-methylpropan-1-one
SMILESCC(O)Cn1ccc(C(=O)C(C)C)c1
InChIInChI=1S/C11H17NO2/c1-8(2)11(14)10-4-5-12(7-10)6-9(3)13/h4-5,7-9,13H,6H2,1-3H3
InChIKeyYBNUVKRGTFLUBI-UHFFFAOYSA-N
XLogP1.71
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetonitrile
CID 79109579
1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one
CID 79172982
1-[1-(3-methoxypropyl)pyrrol-3-yl]-2-methylpropan-1-one
CID 79108839
1-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79109445
2-methyl-1-[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79107999
1-(2-methylpropyl)pyrrole-3-carboxylic acid
CID 79009204
1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79109317
1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79097587
1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 105372607
2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
CID 107045406
2-methyl-1-[1-(3-phenylprop-2-ynyl)pyrrol-3-yl]propan-1-one
CID 79108641
1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 103047355

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-hydroxypropyl)pyrrol-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-(2-hydroxypropyl)pyrrol-3-yl]-2-methylpropan-1-one (CID 79097506) is 1-[1-(2-hydroxypropyl)pyrrol-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-(2-hydroxypropyl)pyrrol-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-(2-hydroxypropyl)pyrrol-3-yl]-2-methylpropan-1-one is CC(O)Cn1ccc(C(=O)C(C)C)c1.
What is the InChIKey of 1-[1-(2-hydroxypropyl)pyrrol-3-yl]-2-methylpropan-1-one?
The InChIKey is YBNUVKRGTFLUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-8(2)11(14)10-4-5-12(7-10)6-9(3)13/h4-5,7-9,13H,6H2,1-3H3.
What are the key properties of 1-[1-(2-hydroxypropyl)pyrrol-3-yl]-2-methylpropan-1-one?
1-[1-(2-hydroxypropyl)pyrrol-3-yl]-2-methylpropan-1-one has a molecular weight of 195.26 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-hydroxypropyl)pyrrol-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 79097506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).