5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid

C12H12BrNO4 — CID 168663637

IUPAC5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cc(Br)ccc1N1CC(CO)CC1=O
InChIInChI=1S/C12H12BrNO4/c13-8-1-2-10(9(4-8)12(17)18)14-5-7(6-15)3-11(14)16/h1-2,4,7,15H,3,5-6H2,(H,17,18)
InChIKeyWQVREIJFVQYSEI-UHFFFAOYSA-N
MW314.13 g/mol
LogP1.49
Rot. Bonds3

About 5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid

5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid (PubChem CID 168663637) has the molecular formula C12H12BrNO4 and a molecular weight of 314.13 g/mol. Its IUPAC name is 5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid
PubChem CID168663637
Molecular FormulaC12H12BrNO4
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Name5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cc(Br)ccc1N1CC(CO)CC1=O
InChIInChI=1S/C12H12BrNO4/c13-8-1-2-10(9(4-8)12(17)18)14-5-7(6-15)3-11(14)16/h1-2,4,7,15H,3,5-6H2,(H,17,18)
InChIKeyWQVREIJFVQYSEI-UHFFFAOYSA-N
XLogP1.49
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680717
3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylic acid
CID 168663775
ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168669823
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid
CID 168505727
ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate
CID 168656094
4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid
CID 168504322
2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzohydrazide
CID 168663727
2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide
CID 168662246
5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671710
1-(2-bromo-4-tert-butylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168661949
1-(2-amino-4,5-dibromophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663363
1-(4-bromo-2-hydroxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671653

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid (CID 168663637) is 5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid is O=C(O)c1cc(Br)ccc1N1CC(CO)CC1=O.
What is the InChIKey of 5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
The InChIKey is WQVREIJFVQYSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c13-8-1-2-10(9(4-8)12(17)18)14-5-7(6-15)3-11(14)16/h1-2,4,7,15H,3,5-6H2,(H,17,18).
What are the key properties of 5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid has a molecular weight of 314.13 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 168663637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).