3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid

C12H11BrClNO3 — CID 168508998

IUPAC3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC(CCl)CC2=O)c(Br)c1
InChIInChI=1S/C12H11BrClNO3/c13-9-4-8(12(17)18)1-2-10(9)15-6-7(5-14)3-11(15)16/h1-2,4,7H,3,5-6H2,(H,17,18)
InChIKeyIDEUORYTOUIFGL-UHFFFAOYSA-N
MW332.58 g/mol
LogP2.74
Rot. Bonds3

About 3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid

3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid (PubChem CID 168508998) has the molecular formula C12H11BrClNO3 and a molecular weight of 332.58 g/mol. Its IUPAC name is 3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
PubChem CID168508998
Molecular FormulaC12H11BrClNO3
Molecular Weight332.58 g/mol
Exact Mass330.96
IUPAC Name3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC(CCl)CC2=O)c(Br)c1
InChIInChI=1S/C12H11BrClNO3/c13-9-4-8(12(17)18)1-2-10(9)15-6-7(5-14)3-11(15)16/h1-2,4,7H,3,5-6H2,(H,17,18)
InChIKeyIDEUORYTOUIFGL-UHFFFAOYSA-N
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.58
LogP ≤ 52.74
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

4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168509002
3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508534
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid
CID 168668349
1-(2-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509018
1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507050
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid
CID 168660591
methyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507344
5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168509330
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid
CID 168503896
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168509328
4-chloro-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682408
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate
CID 168507351

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid (CID 168508998) is 3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CC(CCl)CC2=O)c(Br)c1.
What is the InChIKey of 3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
The InChIKey is IDEUORYTOUIFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO3/c13-9-4-8(12(17)18)1-2-10(9)15-6-7(5-14)3-11(15)16/h1-2,4,7H,3,5-6H2,(H,17,18).
What are the key properties of 3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid has a molecular weight of 332.58 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 168508998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).