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

C11H17NO — CID 162211040

IUPAC1-(5-tert-butyl-2H-pyrrol-3-yl)propan-2-one
SMILESCC(=O)CC1=CC(C(C)(C)C)=NC1
InChIInChI=1S/C11H17NO/c1-8(13)5-9-6-10(12-7-9)11(2,3)4/h6H,5,7H2,1-4H3
InChIKeyMLJLXJAUQNRUQB-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.39
Rot. Bonds2

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

1-(5-tert-butyl-2H-pyrrol-3-yl)propan-2-one (PubChem CID 162211040) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-(5-tert-butyl-2H-pyrrol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(5-tert-butyl-2H-pyrrol-3-yl)propan-2-one
PubChem CID162211040
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-(5-tert-butyl-2H-pyrrol-3-yl)propan-2-one
SMILESCC(=O)CC1=CC(C(C)(C)C)=NC1
InChIInChI=1S/C11H17NO/c1-8(13)5-9-6-10(12-7-9)11(2,3)4/h6H,5,7H2,1-4H3
InChIKeyMLJLXJAUQNRUQB-UHFFFAOYSA-N
XLogP2.39
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2H-pyrrol-3-yl)propan-2-one?
The IUPAC name of 1-(5-tert-butyl-2H-pyrrol-3-yl)propan-2-one (CID 162211040) is 1-(5-tert-butyl-2H-pyrrol-3-yl)propan-2-one.
What is the SMILES notation for 1-(5-tert-butyl-2H-pyrrol-3-yl)propan-2-one?
The canonical SMILES for 1-(5-tert-butyl-2H-pyrrol-3-yl)propan-2-one is CC(=O)CC1=CC(C(C)(C)C)=NC1.
What is the InChIKey of 1-(5-tert-butyl-2H-pyrrol-3-yl)propan-2-one?
The InChIKey is MLJLXJAUQNRUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-8(13)5-9-6-10(12-7-9)11(2,3)4/h6H,5,7H2,1-4H3.
What are the key properties of 1-(5-tert-butyl-2H-pyrrol-3-yl)propan-2-one?
1-(5-tert-butyl-2H-pyrrol-3-yl)propan-2-one has a molecular weight of 179.26 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2H-pyrrol-3-yl)propan-2-one is sourced from PubChem (CID 162211040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).