1-(2,5-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one

C10H17NO — CID 126494598

IUPAC1-(2,5-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CC=CC1
InChIInChI=1S/C10H17NO/c1-4-10(2,3)9(12)11-7-5-6-8-11/h5-6H,4,7-8H2,1-3H3
InChIKeyRMZWDADFPRSKHB-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.82
Rot. Bonds2

About 1-(2,5-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one

1-(2,5-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one (PubChem CID 126494598) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 1-(2,5-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(2,5-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one
PubChem CID126494598
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name1-(2,5-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CC=CC1
InChIInChI=1S/C10H17NO/c1-4-10(2,3)9(12)11-7-5-6-8-11/h5-6H,4,7-8H2,1-3H3
InChIKeyRMZWDADFPRSKHB-UHFFFAOYSA-N
XLogP1.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(azepan-1-yl)-2,2-dimethylbutan-1-one
CID 4631423
2,2-dimethyl-1-(3-methylazetidin-1-yl)butan-1-one
CID 127012089
(3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951156
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2,2-dimethylbutan-1-one
CID 63656391
2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 118669191
4-(2,2-dimethylbutanoyl)piperazine-1-sulfonamide
CID 62677126
1-(7-azabicyclo[2.2.1]heptan-7-yl)-2,2-dimethylbutan-1-one
CID 59945538
1-[4-(1-aminobutan-2-yl)piperazin-1-yl]-2,2-dimethylbutan-1-one
CID 63341204
2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]acetonitrile
CID 63336804
1-[(3R)-3-aminopiperidin-1-yl]-2,2-dimethylbutan-1-one
CID 94547731
2,2-dimethyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 44616106
1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile
CID 62897348

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one?
The IUPAC name of 1-(2,5-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one (CID 126494598) is 1-(2,5-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-(2,5-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-(2,5-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)N1CC=CC1.
What is the InChIKey of 1-(2,5-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one?
The InChIKey is RMZWDADFPRSKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-4-10(2,3)9(12)11-7-5-6-8-11/h5-6H,4,7-8H2,1-3H3.
What are the key properties of 1-(2,5-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one?
1-(2,5-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one has a molecular weight of 167.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 126494598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).