1-[1-(3-methylbutyl)pyrrol-3-yl]ethanone

C11H17NO — CID 79106201

IUPAC1-[1-(3-methylbutyl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(CCC(C)C)c1
InChIInChI=1S/C11H17NO/c1-9(2)4-6-12-7-5-11(8-12)10(3)13/h5,7-9H,4,6H2,1-3H3
InChIKeyIMMFSQQLWHVDNG-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.74
Rot. Bonds4

About 1-[1-(3-methylbutyl)pyrrol-3-yl]ethanone

1-[1-(3-methylbutyl)pyrrol-3-yl]ethanone (PubChem CID 79106201) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-[1-(3-methylbutyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-methylbutyl)pyrrol-3-yl]ethanone
PubChem CID79106201
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-[1-(3-methylbutyl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(CCC(C)C)c1
InChIInChI=1S/C11H17NO/c1-9(2)4-6-12-7-5-11(8-12)10(3)13/h5,7-9H,4,6H2,1-3H3
InChIKeyIMMFSQQLWHVDNG-UHFFFAOYSA-N
XLogP2.74
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylbutyl)pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-(3-methylbutyl)pyrrol-3-yl]ethanone (CID 79106201) is 1-[1-(3-methylbutyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(3-methylbutyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-(3-methylbutyl)pyrrol-3-yl]ethanone is CC(=O)c1ccn(CCC(C)C)c1.
What is the InChIKey of 1-[1-(3-methylbutyl)pyrrol-3-yl]ethanone?
The InChIKey is IMMFSQQLWHVDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-9(2)4-6-12-7-5-11(8-12)10(3)13/h5,7-9H,4,6H2,1-3H3.
What are the key properties of 1-[1-(3-methylbutyl)pyrrol-3-yl]ethanone?
1-[1-(3-methylbutyl)pyrrol-3-yl]ethanone has a molecular weight of 179.26 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylbutyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 79106201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).