1-[1-(3-hydroxypropyl)pyrrol-3-yl]ethanone

C9H13NO2 — CID 15112383

IUPAC1-[1-(3-hydroxypropyl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(CCCO)c1
InChIInChI=1S/C9H13NO2/c1-8(12)9-3-5-10(7-9)4-2-6-11/h3,5,7,11H,2,4,6H2,1H3
InChIKeyXBLCCKJMDOEBAX-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.07
Rot. Bonds4

About 1-[1-(3-hydroxypropyl)pyrrol-3-yl]ethanone

1-[1-(3-hydroxypropyl)pyrrol-3-yl]ethanone (PubChem CID 15112383) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-[1-(3-hydroxypropyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-hydroxypropyl)pyrrol-3-yl]ethanone
PubChem CID15112383
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-[1-(3-hydroxypropyl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(CCCO)c1
InChIInChI=1S/C9H13NO2/c1-8(12)9-3-5-10(7-9)4-2-6-11/h3,5,7,11H,2,4,6H2,1H3
InChIKeyXBLCCKJMDOEBAX-UHFFFAOYSA-N
XLogP1.07
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-hydroxypropyl)pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-(3-hydroxypropyl)pyrrol-3-yl]ethanone (CID 15112383) is 1-[1-(3-hydroxypropyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(3-hydroxypropyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-(3-hydroxypropyl)pyrrol-3-yl]ethanone is CC(=O)c1ccn(CCCO)c1.
What is the InChIKey of 1-[1-(3-hydroxypropyl)pyrrol-3-yl]ethanone?
The InChIKey is XBLCCKJMDOEBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-8(12)9-3-5-10(7-9)4-2-6-11/h3,5,7,11H,2,4,6H2,1H3.
What are the key properties of 1-[1-(3-hydroxypropyl)pyrrol-3-yl]ethanone?
1-[1-(3-hydroxypropyl)pyrrol-3-yl]ethanone has a molecular weight of 167.21 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-hydroxypropyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 15112383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).