1-(3-tert-butyl-2H-pyrrol-5-yl)ethanone

C10H15NO — CID 58367514

IUPAC1-(3-tert-butyl-2H-pyrrol-5-yl)ethanone
SMILESCC(=O)C1=NCC(C(C)(C)C)=C1
InChIInChI=1S/C10H15NO/c1-7(12)9-5-8(6-11-9)10(2,3)4/h5H,6H2,1-4H3
InChIKeyFHUQGDVHMZVIFV-UHFFFAOYSA-N
MW165.24 g/mol
LogP2.00
Rot. Bonds1

About 1-(3-tert-butyl-2H-pyrrol-5-yl)ethanone

1-(3-tert-butyl-2H-pyrrol-5-yl)ethanone (PubChem CID 58367514) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-(3-tert-butyl-2H-pyrrol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-2H-pyrrol-5-yl)ethanone
PubChem CID58367514
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name1-(3-tert-butyl-2H-pyrrol-5-yl)ethanone
SMILESCC(=O)C1=NCC(C(C)(C)C)=C1
InChIInChI=1S/C10H15NO/c1-7(12)9-5-8(6-11-9)10(2,3)4/h5H,6H2,1-4H3
InChIKeyFHUQGDVHMZVIFV-UHFFFAOYSA-N
XLogP2.00
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-1-(3-methyl-2H-pyrrol-5-yl)pentan-2-one
CID 58474510
1-(3-methyl-2H-pyrrol-5-yl)ethanone
CID 58966269
1-(5-tert-butyl-2-methyl-2H-pyrrol-3-yl)ethanone
CID 59139747
2-methyl-1-(2H-pyrrol-5-yl)propan-1-one
CID 89368532
5-Methyl-3-methyliminohex-4-en-2-one
CID 123878016
(E)-4,7,7-trimethyl-6-methyliminooct-4-en-2-one
CID 126727862
1-(5-tert-butyl-2H-pyrrol-3-yl)ethanone
CID 157362144
3-tert-butyl-2H-pyrrole;3,3-dimethylbutan-2-one
CID 161921603
1-(3-Ethyl-2,3-dihydropyridin-6-yl)ethanone
CID 163775913
1-(3-buta-1,3-dienyl-2H-pyrrol-5-yl)ethanone
CID 57571667
(E)-5-methyl-3-methyliminohept-4-en-2-one
CID 144720697
1-(3-methyl-2H-pyrrol-5-yl)propan-1-one
CID 158639459

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-2H-pyrrol-5-yl)ethanone?
The IUPAC name of 1-(3-tert-butyl-2H-pyrrol-5-yl)ethanone (CID 58367514) is 1-(3-tert-butyl-2H-pyrrol-5-yl)ethanone.
What is the SMILES notation for 1-(3-tert-butyl-2H-pyrrol-5-yl)ethanone?
The canonical SMILES for 1-(3-tert-butyl-2H-pyrrol-5-yl)ethanone is CC(=O)C1=NCC(C(C)(C)C)=C1.
What is the InChIKey of 1-(3-tert-butyl-2H-pyrrol-5-yl)ethanone?
The InChIKey is FHUQGDVHMZVIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-7(12)9-5-8(6-11-9)10(2,3)4/h5H,6H2,1-4H3.
What are the key properties of 1-(3-tert-butyl-2H-pyrrol-5-yl)ethanone?
1-(3-tert-butyl-2H-pyrrol-5-yl)ethanone has a molecular weight of 165.24 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-2H-pyrrol-5-yl)ethanone is sourced from PubChem (CID 58367514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).