1-[1-(3-hydroxy-3-methylbutyl)pyrrol-2-yl]ethanone

C11H17NO2 — CID 79355820

IUPAC1-[1-(3-hydroxy-3-methylbutyl)pyrrol-2-yl]ethanone
SMILESCC(=O)c1cccn1CCC(C)(C)O
InChIInChI=1S/C11H17NO2/c1-9(13)10-5-4-7-12(10)8-6-11(2,3)14/h4-5,7,14H,6,8H2,1-3H3
InChIKeyCJEWCTHSMFPEHO-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.85
Rot. Bonds4

About 1-[1-(3-hydroxy-3-methylbutyl)pyrrol-2-yl]ethanone

1-[1-(3-hydroxy-3-methylbutyl)pyrrol-2-yl]ethanone (PubChem CID 79355820) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-[1-(3-hydroxy-3-methylbutyl)pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-hydroxy-3-methylbutyl)pyrrol-2-yl]ethanone
PubChem CID79355820
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name1-[1-(3-hydroxy-3-methylbutyl)pyrrol-2-yl]ethanone
SMILESCC(=O)c1cccn1CCC(C)(C)O
InChIInChI=1S/C11H17NO2/c1-9(13)10-5-4-7-12(10)8-6-11(2,3)14/h4-5,7,14H,6,8H2,1-3H3
InChIKeyCJEWCTHSMFPEHO-UHFFFAOYSA-N
XLogP1.85
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-hydroxy-3-methylbutyl)pyrrol-2-yl]ethanone?
The IUPAC name of 1-[1-(3-hydroxy-3-methylbutyl)pyrrol-2-yl]ethanone (CID 79355820) is 1-[1-(3-hydroxy-3-methylbutyl)pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[1-(3-hydroxy-3-methylbutyl)pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[1-(3-hydroxy-3-methylbutyl)pyrrol-2-yl]ethanone is CC(=O)c1cccn1CCC(C)(C)O.
What is the InChIKey of 1-[1-(3-hydroxy-3-methylbutyl)pyrrol-2-yl]ethanone?
The InChIKey is CJEWCTHSMFPEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-9(13)10-5-4-7-12(10)8-6-11(2,3)14/h4-5,7,14H,6,8H2,1-3H3.
What are the key properties of 1-[1-(3-hydroxy-3-methylbutyl)pyrrol-2-yl]ethanone?
1-[1-(3-hydroxy-3-methylbutyl)pyrrol-2-yl]ethanone has a molecular weight of 195.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-hydroxy-3-methylbutyl)pyrrol-2-yl]ethanone is sourced from PubChem (CID 79355820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).