1-[1-(2,3-dihydroxypropyl)-2-methylpyrrol-3-yl]ethanone

C10H15NO3 — CID 84616703

IUPAC1-[1-(2,3-dihydroxypropyl)-2-methylpyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(CC(O)CO)c1C
InChIInChI=1S/C10H15NO3/c1-7-10(8(2)13)3-4-11(7)5-9(14)6-12/h3-4,9,12,14H,5-6H2,1-2H3
InChIKeyBAZMGYLOFMQUIU-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.35
Rot. Bonds4

About 1-[1-(2,3-dihydroxypropyl)-2-methylpyrrol-3-yl]ethanone

1-[1-(2,3-dihydroxypropyl)-2-methylpyrrol-3-yl]ethanone (PubChem CID 84616703) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 1-[1-(2,3-dihydroxypropyl)-2-methylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,3-dihydroxypropyl)-2-methylpyrrol-3-yl]ethanone
PubChem CID84616703
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name1-[1-(2,3-dihydroxypropyl)-2-methylpyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(CC(O)CO)c1C
InChIInChI=1S/C10H15NO3/c1-7-10(8(2)13)3-4-11(7)5-9(14)6-12/h3-4,9,12,14H,5-6H2,1-2H3
InChIKeyBAZMGYLOFMQUIU-UHFFFAOYSA-N
XLogP0.35
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydroxypropyl)-2-methylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-(2,3-dihydroxypropyl)-2-methylpyrrol-3-yl]ethanone (CID 84616703) is 1-[1-(2,3-dihydroxypropyl)-2-methylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(2,3-dihydroxypropyl)-2-methylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-(2,3-dihydroxypropyl)-2-methylpyrrol-3-yl]ethanone is CC(=O)c1ccn(CC(O)CO)c1C.
What is the InChIKey of 1-[1-(2,3-dihydroxypropyl)-2-methylpyrrol-3-yl]ethanone?
The InChIKey is BAZMGYLOFMQUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-7-10(8(2)13)3-4-11(7)5-9(14)6-12/h3-4,9,12,14H,5-6H2,1-2H3.
What are the key properties of 1-[1-(2,3-dihydroxypropyl)-2-methylpyrrol-3-yl]ethanone?
1-[1-(2,3-dihydroxypropyl)-2-methylpyrrol-3-yl]ethanone has a molecular weight of 197.23 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydroxypropyl)-2-methylpyrrol-3-yl]ethanone is sourced from PubChem (CID 84616703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).