1-(1-methylpyrrol-2-yl)pentane-1,3,4-trione

C10H11NO3 — CID 20696797

IUPAC1-(1-methylpyrrol-2-yl)pentane-1,3,4-trione
SMILESCC(=O)C(=O)CC(=O)c1cccn1C
InChIInChI=1S/C10H11NO3/c1-7(12)9(13)6-10(14)8-4-3-5-11(8)2/h3-5H,6H2,1-2H3
InChIKeyOXJVLPITYNUBQJ-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.76
Rot. Bonds4

About 1-(1-methylpyrrol-2-yl)pentane-1,3,4-trione

1-(1-methylpyrrol-2-yl)pentane-1,3,4-trione (PubChem CID 20696797) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 1-(1-methylpyrrol-2-yl)pentane-1,3,4-trione.

Molecular Properties

Compound Name1-(1-methylpyrrol-2-yl)pentane-1,3,4-trione
PubChem CID20696797
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name1-(1-methylpyrrol-2-yl)pentane-1,3,4-trione
SMILESCC(=O)C(=O)CC(=O)c1cccn1C
InChIInChI=1S/C10H11NO3/c1-7(12)9(13)6-10(14)8-4-3-5-11(8)2/h3-5H,6H2,1-2H3
InChIKeyOXJVLPITYNUBQJ-UHFFFAOYSA-N
XLogP0.76
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)-1-(1-methylpyrrol-2-yl)ethanone
CID 82594983
[2-(1-methylpyrrol-2-yl)-2-oxoethyl]phosphonic acid
CID 161197491
2-cyclopropyl-1-(1-methylpyrrol-2-yl)ethanone
CID 152565416
1-(1-methylpyrrol-2-yl)-2-propan-2-yloxyethanone
CID 43798789
1-methylpyrrole-2-carboxylic acid;hydrochloride
CID 69426436
1-methylpyrrole-2-carbonyl fluoride
CID 119090351
2-(4-methylpiperazin-1-yl)-1-(1-methylpyrrol-2-yl)ethanone
CID 43226564
2-(3,4-dihydroxypyrrolidin-1-yl)-1-(1-methylpyrrol-2-yl)ethanone
CID 106670312
1-methylpyrrole-2-carboxamide;hydrochloride
CID 21428931
N-(2-amino-2-oxoethoxy)-1-methylpyrrole-2-carboxamide
CID 112550883
2-(2,2-difluoroethoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 82006913
1-(1-methylpyrrol-2-yl)-2-prop-2-enoxyethanone
CID 62029483

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrol-2-yl)pentane-1,3,4-trione?
The IUPAC name of 1-(1-methylpyrrol-2-yl)pentane-1,3,4-trione (CID 20696797) is 1-(1-methylpyrrol-2-yl)pentane-1,3,4-trione.
What is the SMILES notation for 1-(1-methylpyrrol-2-yl)pentane-1,3,4-trione?
The canonical SMILES for 1-(1-methylpyrrol-2-yl)pentane-1,3,4-trione is CC(=O)C(=O)CC(=O)c1cccn1C.
What is the InChIKey of 1-(1-methylpyrrol-2-yl)pentane-1,3,4-trione?
The InChIKey is OXJVLPITYNUBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-7(12)9(13)6-10(14)8-4-3-5-11(8)2/h3-5H,6H2,1-2H3.
What are the key properties of 1-(1-methylpyrrol-2-yl)pentane-1,3,4-trione?
1-(1-methylpyrrol-2-yl)pentane-1,3,4-trione has a molecular weight of 193.20 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrol-2-yl)pentane-1,3,4-trione is sourced from PubChem (CID 20696797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).