2-hydroxy-1-methyl-4-(trifluoromethyl)-2H-pyrrol-5-one

C6H6F3NO2 — CID 135170594

IUPAC2-hydroxy-1-methyl-4-(trifluoromethyl)-2H-pyrrol-5-one
SMILESCN1C(=O)C(C(F)(F)F)=CC1O
InChIInChI=1S/C6H6F3NO2/c1-10-4(11)2-3(5(10)12)6(7,8)9/h2,4,11H,1H3
InChIKeyHQPKXUFBBPTLIK-UHFFFAOYSA-N
MW181.11 g/mol
LogP0.27
Rot. Bonds

About 2-hydroxy-1-methyl-4-(trifluoromethyl)-2H-pyrrol-5-one

2-hydroxy-1-methyl-4-(trifluoromethyl)-2H-pyrrol-5-one (PubChem CID 135170594) has the molecular formula C6H6F3NO2 and a molecular weight of 181.11 g/mol. Its IUPAC name is 2-hydroxy-1-methyl-4-(trifluoromethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-hydroxy-1-methyl-4-(trifluoromethyl)-2H-pyrrol-5-one
PubChem CID135170594
Molecular FormulaC6H6F3NO2
Molecular Weight181.11 g/mol
Exact Mass181.04
IUPAC Name2-hydroxy-1-methyl-4-(trifluoromethyl)-2H-pyrrol-5-one
SMILESCN1C(=O)C(C(F)(F)F)=CC1O
InChIInChI=1S/C6H6F3NO2/c1-10-4(11)2-3(5(10)12)6(7,8)9/h2,4,11H,1H3
InChIKeyHQPKXUFBBPTLIK-UHFFFAOYSA-N
XLogP0.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.11
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-methyl-4-(trifluoromethyl)-2H-pyrrol-5-one?
The IUPAC name of 2-hydroxy-1-methyl-4-(trifluoromethyl)-2H-pyrrol-5-one (CID 135170594) is 2-hydroxy-1-methyl-4-(trifluoromethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-hydroxy-1-methyl-4-(trifluoromethyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-hydroxy-1-methyl-4-(trifluoromethyl)-2H-pyrrol-5-one is CN1C(=O)C(C(F)(F)F)=CC1O.
What is the InChIKey of 2-hydroxy-1-methyl-4-(trifluoromethyl)-2H-pyrrol-5-one?
The InChIKey is HQPKXUFBBPTLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO2/c1-10-4(11)2-3(5(10)12)6(7,8)9/h2,4,11H,1H3.
What are the key properties of 2-hydroxy-1-methyl-4-(trifluoromethyl)-2H-pyrrol-5-one?
2-hydroxy-1-methyl-4-(trifluoromethyl)-2H-pyrrol-5-one has a molecular weight of 181.11 g/mol, XLogP of 0.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-methyl-4-(trifluoromethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 135170594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).