1-(1H-pyrrol-3-yl)butan-2-one

C8H11NO — CID 59946204

IUPAC1-(1H-pyrrol-3-yl)butan-2-one
SMILESCCC(=O)Cc1cc[nH]c1
InChIInChI=1S/C8H11NO/c1-2-8(10)5-7-3-4-9-6-7/h3-4,6,9H,2,5H2,1H3
InChIKeyHXVLYKYMEUVZIC-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.54
Rot. Bonds3

About 1-(1H-pyrrol-3-yl)butan-2-one

1-(1H-pyrrol-3-yl)butan-2-one (PubChem CID 59946204) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 1-(1H-pyrrol-3-yl)butan-2-one.

Molecular Properties

Compound Name1-(1H-pyrrol-3-yl)butan-2-one
PubChem CID59946204
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name1-(1H-pyrrol-3-yl)butan-2-one
SMILESCCC(=O)Cc1cc[nH]c1
InChIInChI=1S/C8H11NO/c1-2-8(10)5-7-3-4-9-6-7/h3-4,6,9H,2,5H2,1H3
InChIKeyHXVLYKYMEUVZIC-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

3-Acetylpyrrole
CID 2737793
3-ethyl-1H-pyrrole
CID 258383
1-(1H-pyrrol-3-yl)propan-2-amine
CID 13437356
1H-Pyrrole-3-propanamide
CID 10129992
4-(3-Pyrrolyl)butyric acid
CID 255668
3-tert-butyl-1H-pyrrole
CID 11029829
3-n-Octylpyrrole
CID 14510078
3-isopropyl-1H-pyrrole
CID 13165124
1H-Pyrrole, 3-propyl-
CID 137076
3-Heptylpyrrole
CID 258374
3-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-pyrrole
CID 53325633
1,4,6,7-Tetrahydro-5H-indol-5-one
CID 21823464

Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrrol-3-yl)butan-2-one?
The IUPAC name of 1-(1H-pyrrol-3-yl)butan-2-one (CID 59946204) is 1-(1H-pyrrol-3-yl)butan-2-one.
What is the SMILES notation for 1-(1H-pyrrol-3-yl)butan-2-one?
The canonical SMILES for 1-(1H-pyrrol-3-yl)butan-2-one is CCC(=O)Cc1cc[nH]c1.
What is the InChIKey of 1-(1H-pyrrol-3-yl)butan-2-one?
The InChIKey is HXVLYKYMEUVZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-2-8(10)5-7-3-4-9-6-7/h3-4,6,9H,2,5H2,1H3.
What are the key properties of 1-(1H-pyrrol-3-yl)butan-2-one?
1-(1H-pyrrol-3-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 1-(1H-pyrrol-3-yl)butan-2-one is sourced from PubChem (CID 59946204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).