1-hydroxy-2,2-dimethyl-1-pyrrol-1-ylpentan-3-one

C11H17NO2 — CID 73003844

IUPAC1-hydroxy-2,2-dimethyl-1-pyrrol-1-ylpentan-3-one
SMILESCCC(=O)C(C)(C)C(O)n1cccc1
InChIInChI=1S/C11H17NO2/c1-4-9(13)11(2,3)10(14)12-7-5-6-8-12/h5-8,10,14H,4H2,1-3H3
InChIKeyXAGQBGGWRDFETH-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.98
Rot. Bonds4

About 1-hydroxy-2,2-dimethyl-1-pyrrol-1-ylpentan-3-one

1-hydroxy-2,2-dimethyl-1-pyrrol-1-ylpentan-3-one (PubChem CID 73003844) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-hydroxy-2,2-dimethyl-1-pyrrol-1-ylpentan-3-one.

Molecular Properties

Compound Name1-hydroxy-2,2-dimethyl-1-pyrrol-1-ylpentan-3-one
PubChem CID73003844
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name1-hydroxy-2,2-dimethyl-1-pyrrol-1-ylpentan-3-one
SMILESCCC(=O)C(C)(C)C(O)n1cccc1
InChIInChI=1S/C11H17NO2/c1-4-9(13)11(2,3)10(14)12-7-5-6-8-12/h5-8,10,14H,4H2,1-3H3
InChIKeyXAGQBGGWRDFETH-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-hydroxy-2,2-dimethyl-1-pyrrol-1-ylpentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2,2-dimethyl-1-pyrrol-1-ylpentan-3-one?
The IUPAC name of 1-hydroxy-2,2-dimethyl-1-pyrrol-1-ylpentan-3-one (CID 73003844) is 1-hydroxy-2,2-dimethyl-1-pyrrol-1-ylpentan-3-one.
What is the SMILES notation for 1-hydroxy-2,2-dimethyl-1-pyrrol-1-ylpentan-3-one?
The canonical SMILES for 1-hydroxy-2,2-dimethyl-1-pyrrol-1-ylpentan-3-one is CCC(=O)C(C)(C)C(O)n1cccc1.
What is the InChIKey of 1-hydroxy-2,2-dimethyl-1-pyrrol-1-ylpentan-3-one?
The InChIKey is XAGQBGGWRDFETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-4-9(13)11(2,3)10(14)12-7-5-6-8-12/h5-8,10,14H,4H2,1-3H3.
What are the key properties of 1-hydroxy-2,2-dimethyl-1-pyrrol-1-ylpentan-3-one?
1-hydroxy-2,2-dimethyl-1-pyrrol-1-ylpentan-3-one has a molecular weight of 195.26 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2,2-dimethyl-1-pyrrol-1-ylpentan-3-one is sourced from PubChem (CID 73003844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).