2-(4-hydroxy-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid

C12H13NO4 — CID 168702711

IUPAC2-(4-hydroxy-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid
SMILESCc1cccc(N2CC(O)CC2=O)c1C(=O)O
InChIInChI=1S/C12H13NO4/c1-7-3-2-4-9(11(7)12(16)17)13-6-8(14)5-10(13)15/h2-4,8,14H,5-6H2,1H3,(H,16,17)
InChIKeyQISWSCVZFZEINP-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.79
Rot. Bonds2

About 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid

2-(4-hydroxy-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid (PubChem CID 168702711) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid.

Molecular Properties

Compound Name2-(4-hydroxy-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid
PubChem CID168702711
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-(4-hydroxy-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid
SMILESCc1cccc(N2CC(O)CC2=O)c1C(=O)O
InChIInChI=1S/C12H13NO4/c1-7-3-2-4-9(11(7)12(16)17)13-6-8(14)5-10(13)15/h2-4,8,14H,5-6H2,1H3,(H,16,17)
InChIKeyQISWSCVZFZEINP-UHFFFAOYSA-N
XLogP0.79
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703891
2-(4-ethenyl-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid
CID 168685006
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
4-hydroxy-1-(2-pyrrolidin-1-ylphenyl)pyrrolidin-2-one
CID 168703559
1-(2-bromo-6-methylphenyl)-4-hydroxypyrrolidin-2-one
CID 168702702
2-methyl-6-piperidin-1-ylbenzoic acid
CID 79694992
2-(4-hydroxy-2-oxopyrrolidin-1-yl)terephthalic acid
CID 168703296
2-bromo-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
CID 168702437
1-(3-chloro-2-hydroxyphenyl)-4-hydroxypyrrolidin-2-one
CID 168703922
(4S)-1-(2,3-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 29262484
1-(2,6-dimethylphenyl)-4-hydroxypiperidin-2-one
CID 117014001
3-hydroxy-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703238

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid?
The IUPAC name of 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid (CID 168702711) is 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid.
What is the SMILES notation for 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid?
The canonical SMILES for 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid is Cc1cccc(N2CC(O)CC2=O)c1C(=O)O.
What is the InChIKey of 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid?
The InChIKey is QISWSCVZFZEINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7-3-2-4-9(11(7)12(16)17)13-6-8(14)5-10(13)15/h2-4,8,14H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid?
2-(4-hydroxy-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid has a molecular weight of 235.24 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid is sourced from PubChem (CID 168702711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).