4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid

C14H16BrNO3 — CID 168504322

IUPAC4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid
SMILESCc1c(C(=O)O)ccc(N2CC(CBr)CC2=O)c1C
InChIInChI=1S/C14H16BrNO3/c1-8-9(2)12(4-3-11(8)14(18)19)16-7-10(6-15)5-13(16)17/h3-4,10H,5-7H2,1-2H3,(H,18,19)
InChIKeyWQTOECLVQMCDPM-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.75
Rot. Bonds3

About 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid

4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid (PubChem CID 168504322) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid
PubChem CID168504322
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid
SMILESCc1c(C(=O)O)ccc(N2CC(CBr)CC2=O)c1C
InChIInChI=1S/C14H16BrNO3/c1-8-9(2)12(4-3-11(8)14(18)19)16-7-10(6-15)5-13(16)17/h3-4,10H,5-7H2,1-2H3,(H,18,19)
InChIKeyWQTOECLVQMCDPM-UHFFFAOYSA-N
XLogP2.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid
CID 168505727
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,2-dimethylbenzamide
CID 168504361
4-(bromomethyl)-1-(2-hydroxy-4-methylphenyl)pyrrolidin-2-one
CID 168504445
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid
CID 168503896
5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168663637
2-bromo-6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168506117
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide
CID 168503974
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
4-(bromomethyl)-1-(2-bromo-3-methylphenyl)pyrrolidin-2-one
CID 168504687
2,3-difluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168672081
1-(4-bromo-3-chloro-2-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662547
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid
CID 168668381

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid?
The IUPAC name of 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid (CID 168504322) is 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid?
The canonical SMILES for 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid is Cc1c(C(=O)O)ccc(N2CC(CBr)CC2=O)c1C.
What is the InChIKey of 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid?
The InChIKey is WQTOECLVQMCDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-8-9(2)12(4-3-11(8)14(18)19)16-7-10(6-15)5-13(16)17/h3-4,10H,5-7H2,1-2H3,(H,18,19).
What are the key properties of 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid?
4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid has a molecular weight of 326.19 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 168504322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).