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

C8H13NO — CID 529249

IUPAC1-(3,4-dihydro-2H-pyrrol-5-yl)butan-1-one
SMILESCCCC(=O)C1=NCCC1
InChIInChI=1S/C8H13NO/c1-2-4-8(10)7-5-3-6-9-7/h2-6H2,1H3
InChIKeyHKVIHNPWRLQVTI-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.59
Rot. Bonds3

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

1-(3,4-dihydro-2H-pyrrol-5-yl)butan-1-one (PubChem CID 529249) 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)butan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyrrol-5-yl)butan-1-one
PubChem CID529249
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name1-(3,4-dihydro-2H-pyrrol-5-yl)butan-1-one
SMILESCCCC(=O)C1=NCCC1
InChIInChI=1S/C8H13NO/c1-2-4-8(10)7-5-3-6-9-7/h2-6H2,1H3
InChIKeyHKVIHNPWRLQVTI-UHFFFAOYSA-N
XLogP1.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Propionylpyrroline
CID 529251
2-Acetyl-1-pyrroline
CID 522834
6-Acetyl-2,3,4,5-tetrahydropyridine
CID 520300
2-Propionyl-3,4,5,6-tetrahydropyridine
CID 522743
1-(5,5-Dideuterio-3,4-dihydropyrrol-2-yl)ethanone
CID 87340164
Pentadeuterio-2-acetyl-1-pyrroline
CID 146018659
1-Pyrroline, 2-hexanoyl
CID 529250
4-Decyliminopentan-2-one
CID 20512963
5-Ethyliminohexan-2-one
CID 20666906
6-ethyl-3,5-dihydro-2H-pyridin-4-one
CID 20707265
1-(3,4-dihydro-2H-pyrrol-5-yl)propan-2-one
CID 53709457
4-Octadecyliminopentan-2-one
CID 53907644

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyrrol-5-yl)butan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyrrol-5-yl)butan-1-one (CID 529249) is 1-(3,4-dihydro-2H-pyrrol-5-yl)butan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyrrol-5-yl)butan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyrrol-5-yl)butan-1-one is CCCC(=O)C1=NCCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyrrol-5-yl)butan-1-one?
The InChIKey is HKVIHNPWRLQVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-2-4-8(10)7-5-3-6-9-7/h2-6H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-pyrrol-5-yl)butan-1-one?
1-(3,4-dihydro-2H-pyrrol-5-yl)butan-1-one has a molecular weight of 139.20 g/mol, XLogP of 1.59, 3 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)butan-1-one is sourced from PubChem (CID 529249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).