1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylpropan-1-one

C8H13NO — CID 83963273

IUPAC1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)C1=NCCC1
InChIInChI=1S/C8H13NO/c1-6(2)8(10)7-4-3-5-9-7/h6H,3-5H2,1-2H3
InChIKeyLEOIFUAVVADIOL-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.45
Rot. Bonds2

About 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylpropan-1-one

1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylpropan-1-one (PubChem CID 83963273) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylpropan-1-one
PubChem CID83963273
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)C1=NCCC1
InChIInChI=1S/C8H13NO/c1-6(2)8(10)7-4-3-5-9-7/h6H,3-5H2,1-2H3
InChIKeyLEOIFUAVVADIOL-UHFFFAOYSA-N
XLogP1.45
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Propionylpyrroline
CID 529251
1-Pyrroline, 2-butanoyl
CID 529249
2-Acetyl-3-methyl-3,4,5,6-tetrahydropyridine
CID 566018
1-(6-Methyl-2,3,4,5-tetrahydropyridin-5-yl)ethanone
CID 53819182
2-Methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)propan-1-one
CID 57329290
5-Propan-2-yl-2,4-dihydropyrrol-3-one
CID 57891926
6-propan-2-yl-4,5-dihydro-2H-pyridin-3-one
CID 58448513
(4R)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one
CID 59615837
(4S)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one
CID 59615868
1-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)ethanone
CID 67320697
3-Methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)butan-1-one
CID 69098499
1-(6-Methyl-2,3,4,5-tetrahydropyridin-3-yl)ethanone
CID 90928147

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylpropan-1-one (CID 83963273) is 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylpropan-1-one is CC(C)C(=O)C1=NCCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylpropan-1-one?
The InChIKey is LEOIFUAVVADIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-6(2)8(10)7-4-3-5-9-7/h6H,3-5H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylpropan-1-one?
1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylpropan-1-one has a molecular weight of 139.20 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylpropan-1-one is sourced from PubChem (CID 83963273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).