4-hydroxy-1-(1H-pyrrol-3-yl)butan-1-one

C8H11NO2 — CID 82467827

IUPAC4-hydroxy-1-(1H-pyrrol-3-yl)butan-1-one
SMILESO=C(CCCO)c1cc[nH]c1
InChIInChI=1S/C8H11NO2/c10-5-1-2-8(11)7-3-4-9-6-7/h3-4,6,9-10H,1-2,5H2
InChIKeyLGBQADMSJWIGLY-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.97
Rot. Bonds4

About 4-hydroxy-1-(1H-pyrrol-3-yl)butan-1-one

4-hydroxy-1-(1H-pyrrol-3-yl)butan-1-one (PubChem CID 82467827) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 4-hydroxy-1-(1H-pyrrol-3-yl)butan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-(1H-pyrrol-3-yl)butan-1-one
PubChem CID82467827
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name4-hydroxy-1-(1H-pyrrol-3-yl)butan-1-one
SMILESO=C(CCCO)c1cc[nH]c1
InChIInChI=1S/C8H11NO2/c10-5-1-2-8(11)7-3-4-9-6-7/h3-4,6,9-10H,1-2,5H2
InChIKeyLGBQADMSJWIGLY-UHFFFAOYSA-N
XLogP0.97
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(1H-pyrrol-3-yl)butan-1-one?
The IUPAC name of 4-hydroxy-1-(1H-pyrrol-3-yl)butan-1-one (CID 82467827) is 4-hydroxy-1-(1H-pyrrol-3-yl)butan-1-one.
What is the SMILES notation for 4-hydroxy-1-(1H-pyrrol-3-yl)butan-1-one?
The canonical SMILES for 4-hydroxy-1-(1H-pyrrol-3-yl)butan-1-one is O=C(CCCO)c1cc[nH]c1.
What is the InChIKey of 4-hydroxy-1-(1H-pyrrol-3-yl)butan-1-one?
The InChIKey is LGBQADMSJWIGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c10-5-1-2-8(11)7-3-4-9-6-7/h3-4,6,9-10H,1-2,5H2.
What are the key properties of 4-hydroxy-1-(1H-pyrrol-3-yl)butan-1-one?
4-hydroxy-1-(1H-pyrrol-3-yl)butan-1-one has a molecular weight of 153.18 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(1H-pyrrol-3-yl)butan-1-one is sourced from PubChem (CID 82467827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).