4-(1H-pyrrol-2-yl)butan-2-one

C8H11NO — CID 11217288

IUPAC4-(1H-pyrrol-2-yl)butan-2-one
SMILESCC(=O)CCc1ccc[nH]1
InChIInChI=1S/C8H11NO/c1-7(10)4-5-8-3-2-6-9-8/h2-3,6,9H,4-5H2,1H3
InChIKeyKNMMKJMOUWQHOT-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.54
Rot. Bonds3

About 4-(1H-pyrrol-2-yl)butan-2-one

4-(1H-pyrrol-2-yl)butan-2-one (PubChem CID 11217288) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 4-(1H-pyrrol-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(1H-pyrrol-2-yl)butan-2-one
PubChem CID11217288
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name4-(1H-pyrrol-2-yl)butan-2-one
SMILESCC(=O)CCc1ccc[nH]1
InChIInChI=1S/C8H11NO/c1-7(10)4-5-8-3-2-6-9-8/h2-3,6,9H,4-5H2,1H3
InChIKeyKNMMKJMOUWQHOT-UHFFFAOYSA-N
XLogP1.54
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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2-Ethylpyrrole
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(E)-1-Phenyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one
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2-propyl-1H-pyrrole
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(2E,4E,6E,8E)-1-phenyl-9-(1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-1-one
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1-(1H-pyrrol-2-yl)undecane-1,3-dione
CID 10658280
1-(1H-pyrrol-2-yl)pentane-1,3-dione
CID 10749558
2-(N-Propylformimidoyl)pyrrole
CID 96945
1-(4-(1H-pyrrol-2-yl)phenyl)ethan-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrrol-2-yl)butan-2-one?
The IUPAC name of 4-(1H-pyrrol-2-yl)butan-2-one (CID 11217288) is 4-(1H-pyrrol-2-yl)butan-2-one.
What is the SMILES notation for 4-(1H-pyrrol-2-yl)butan-2-one?
The canonical SMILES for 4-(1H-pyrrol-2-yl)butan-2-one is CC(=O)CCc1ccc[nH]1.
What is the InChIKey of 4-(1H-pyrrol-2-yl)butan-2-one?
The InChIKey is KNMMKJMOUWQHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-7(10)4-5-8-3-2-6-9-8/h2-3,6,9H,4-5H2,1H3.
What are the key properties of 4-(1H-pyrrol-2-yl)butan-2-one?
4-(1H-pyrrol-2-yl)butan-2-one has a molecular weight of 137.18 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrrol-2-yl)butan-2-one is sourced from PubChem (CID 11217288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).