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

C9H15NO — CID 83963279

IUPAC1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)C1=NCCC1
InChIInChI=1S/C9H15NO/c1-3-7(2)9(11)8-5-4-6-10-8/h7H,3-6H2,1-2H3
InChIKeyHIMXGZFQMWJETB-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.84
Rot. Bonds3

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

1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylbutan-1-one (PubChem CID 83963279) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylbutan-1-one
PubChem CID83963279
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)C1=NCCC1
InChIInChI=1S/C9H15NO/c1-3-7(2)9(11)8-5-4-6-10-8/h7H,3-6H2,1-2H3
InChIKeyHIMXGZFQMWJETB-UHFFFAOYSA-N
XLogP1.84
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-Acetyl-3-methyl-3,4,5,6-tetrahydropyridine
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1-(6-Methyl-2,3,4,5-tetrahydropyridin-5-yl)ethanone
CID 53819182
Bis(6-propyl-2,3,4,5-tetrahydropyridin-5-yl)methanone
CID 54498059
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
2,3-Ditert-butyl-5-propyl-2,3-dihydropyrrol-4-one
CID 59067701
2-Tert-butyl-3-propan-2-yl-5-propyl-2,3-dihydropyrrol-4-one
CID 59067739
2-butan-2-yl-5,5-dimethyl-3H-pyrrol-4-one
CID 59124835
(4R)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one
CID 59615837

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylbutan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylbutan-1-one (CID 83963279) is 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylbutan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylbutan-1-one is CCC(C)C(=O)C1=NCCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylbutan-1-one?
The InChIKey is HIMXGZFQMWJETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-3-7(2)9(11)8-5-4-6-10-8/h7H,3-6H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylbutan-1-one?
1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylbutan-1-one has a molecular weight of 153.22 g/mol, XLogP of 1.84, 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)-2-methylbutan-1-one is sourced from PubChem (CID 83963279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).