2-bromo-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid

C12H12BrNO4 — CID 168702437

IUPAC2-bromo-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
SMILESCc1cc(Br)c(C(=O)O)cc1N1CC(O)CC1=O
InChIInChI=1S/C12H12BrNO4/c1-6-2-9(13)8(12(17)18)4-10(6)14-5-7(15)3-11(14)16/h2,4,7,15H,3,5H2,1H3,(H,17,18)
InChIKeyWQWRVFQABMNNDR-UHFFFAOYSA-N
MW314.14 g/mol
LogP1.55
Rot. Bonds2

About 2-bromo-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid

2-bromo-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid (PubChem CID 168702437) has the molecular formula C12H12BrNO4 and a molecular weight of 314.14 g/mol. Its IUPAC name is 2-bromo-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
PubChem CID168702437
Molecular FormulaC12H12BrNO4
Molecular Weight314.14 g/mol
Exact Mass312.99
IUPAC Name2-bromo-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
SMILESCc1cc(Br)c(C(=O)O)cc1N1CC(O)CC1=O
InChIInChI=1S/C12H12BrNO4/c1-6-2-9(13)8(12(17)18)4-10(6)14-5-7(15)3-11(14)16/h2,4,7,15H,3,5H2,1H3,(H,17,18)
InChIKeyWQWRVFQABMNNDR-UHFFFAOYSA-N
XLogP1.55
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
CID 168693609
2,4-difluoro-5-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703274
2-(4-hydroxy-2-oxopyrrolidin-1-yl)terephthalic acid
CID 168703296
3-bromo-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703162
4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703309
2-bromo-6-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703891
2-(4-hydroxy-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid
CID 168702711
1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691005
3-amino-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
CID 168702448
3-bromo-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-1H-pyridin-4-one
CID 168703997
1-(6-chloro-4-methyl-3-pyridinyl)-4-hydroxypyrrolidin-2-one
CID 168702660
1-(2-bromo-4-tert-butylphenyl)-4-hydroxypyrrolidin-2-one
CID 168701831

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid?
The IUPAC name of 2-bromo-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid (CID 168702437) is 2-bromo-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid.
What is the SMILES notation for 2-bromo-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid?
The canonical SMILES for 2-bromo-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid is Cc1cc(Br)c(C(=O)O)cc1N1CC(O)CC1=O.
What is the InChIKey of 2-bromo-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid?
The InChIKey is WQWRVFQABMNNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c1-6-2-9(13)8(12(17)18)4-10(6)14-5-7(15)3-11(14)16/h2,4,7,15H,3,5H2,1H3,(H,17,18).
What are the key properties of 2-bromo-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid?
2-bromo-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid has a molecular weight of 314.14 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid is sourced from PubChem (CID 168702437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).