2-bromo-6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid

C12H11Br2NO3 — CID 168506117

IUPAC2-bromo-6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1c(Br)cccc1N1CC(CBr)CC1=O
InChIInChI=1S/C12H11Br2NO3/c13-5-7-4-10(16)15(6-7)9-3-1-2-8(14)11(9)12(17)18/h1-3,7H,4-6H2,(H,17,18)
InChIKeySGEJEVKRFPJREC-UHFFFAOYSA-N
MW377.03 g/mol
LogP2.90
Rot. Bonds3

About 2-bromo-6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid

2-bromo-6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid (PubChem CID 168506117) has the molecular formula C12H11Br2NO3 and a molecular weight of 377.03 g/mol. Its IUPAC name is 2-bromo-6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
PubChem CID168506117
Molecular FormulaC12H11Br2NO3
Molecular Weight377.03 g/mol
Exact Mass374.91
IUPAC Name2-bromo-6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1c(Br)cccc1N1CC(CBr)CC1=O
InChIInChI=1S/C12H11Br2NO3/c13-5-7-4-10(16)15(6-7)9-3-1-2-8(14)11(9)12(17)18/h1-3,7H,4-6H2,(H,17,18)
InChIKeySGEJEVKRFPJREC-UHFFFAOYSA-N
XLogP2.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.03
LogP ≤ 52.90
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-bromo-6-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703891
4-(bromomethyl)-1-(2-bromophenyl)pyrrolidin-2-one
CID 168505744
2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168502797
4-(bromomethyl)-1-(2-bromo-3-methylphenyl)pyrrolidin-2-one
CID 168504687
4-(bromomethyl)-1-[2-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168505915
4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid
CID 168504322
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
1-(5-bromonaphthalen-1-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663904
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid
CID 168503896
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide
CID 168503974
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,2-dimethylbenzamide
CID 168504361
1-(2-bromo-4-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505696

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 2-bromo-6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid (CID 168506117) is 2-bromo-6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 2-bromo-6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 2-bromo-6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid is O=C(O)c1c(Br)cccc1N1CC(CBr)CC1=O.
What is the InChIKey of 2-bromo-6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
The InChIKey is SGEJEVKRFPJREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2NO3/c13-5-7-4-10(16)15(6-7)9-3-1-2-8(14)11(9)12(17)18/h1-3,7H,4-6H2,(H,17,18).
What are the key properties of 2-bromo-6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
2-bromo-6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid has a molecular weight of 377.03 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 168506117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).