1,3-di(pyrrol-1-yl)butan-1-one

C12H14N2O — CID 135036622

IUPAC1,3-di(pyrrol-1-yl)butan-1-one
SMILESCC(CC(=O)n1cccc1)n1cccc1
InChIInChI=1S/C12H14N2O/c1-11(13-6-2-3-7-13)10-12(15)14-8-4-5-9-14/h2-9,11H,10H2,1H3
InChIKeyLPPUEGITFBDURK-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.58
Rot. Bonds3

About 1,3-di(pyrrol-1-yl)butan-1-one

1,3-di(pyrrol-1-yl)butan-1-one (PubChem CID 135036622) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 1,3-di(pyrrol-1-yl)butan-1-one.

Molecular Properties

Compound Name1,3-di(pyrrol-1-yl)butan-1-one
PubChem CID135036622
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name1,3-di(pyrrol-1-yl)butan-1-one
SMILESCC(CC(=O)n1cccc1)n1cccc1
InChIInChI=1S/C12H14N2O/c1-11(13-6-2-3-7-13)10-12(15)14-8-4-5-9-14/h2-9,11H,10H2,1H3
InChIKeyLPPUEGITFBDURK-UHFFFAOYSA-N
XLogP2.58
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-Acetylpyrrole
CID 521947
Methanone, di-1H-pyrrol-2-yl-
CID 27478
(2S)-2-(2-oxo-4-pyrrol-1-ylpyrrolidin-1-yl)butanamide
CID 9834598
1-(4-Propylpiperazin-1-yl)-3-pyrrol-1-ylpropan-1-one
CID 46343142
1-(4-Ethylpiperazino)-3-(1H-pyrrol-1-YL)-1-propanone
CID 46343155
1-isopropyl-4-({4-[2-(1H-pyrrol-1-yl)ethyl]-1-piperazinyl}carbonyl)-2-pyrrolidinone
CID 70713159
1-tert-butyl-4-({4-[2-(1H-pyrrol-1-yl)ethyl]-1-piperazinyl}carbonyl)-2-pyrrolidinone
CID 70780485
1-(1H-Pyrrol-1-yl)propan-1-one
CID 11564473
N-Butanoylpyrrole
CID 12853317
N-cyclopropyl-3-pyrrol-1-ylpropanamide
CID 45106935
(E)-1-(1H-Pyrrol-1-yl)but-2-en-1-one
CID 11240506
1-Pyrrol-1-ylbutane-1,3-dione
CID 12398117

Frequently Asked Questions

What is the IUPAC name of 1,3-di(pyrrol-1-yl)butan-1-one?
The IUPAC name of 1,3-di(pyrrol-1-yl)butan-1-one (CID 135036622) is 1,3-di(pyrrol-1-yl)butan-1-one.
What is the SMILES notation for 1,3-di(pyrrol-1-yl)butan-1-one?
The canonical SMILES for 1,3-di(pyrrol-1-yl)butan-1-one is CC(CC(=O)n1cccc1)n1cccc1.
What is the InChIKey of 1,3-di(pyrrol-1-yl)butan-1-one?
The InChIKey is LPPUEGITFBDURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-11(13-6-2-3-7-13)10-12(15)14-8-4-5-9-14/h2-9,11H,10H2,1H3.
What are the key properties of 1,3-di(pyrrol-1-yl)butan-1-one?
1,3-di(pyrrol-1-yl)butan-1-one has a molecular weight of 202.26 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(pyrrol-1-yl)butan-1-one is sourced from PubChem (CID 135036622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).