3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid

C12H10Br2ClNO3 — CID 168508534

IUPAC3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cc(Br)c(N2CC(CCl)CC2=O)c(Br)c1
InChIInChI=1S/C12H10Br2ClNO3/c13-8-2-7(12(18)19)3-9(14)11(8)16-5-6(4-15)1-10(16)17/h2-3,6H,1,4-5H2,(H,18,19)
InChIKeyYYYUXCFUYUJEPW-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.50
Rot. Bonds3

About 3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid

3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid (PubChem CID 168508534) has the molecular formula C12H10Br2ClNO3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
PubChem CID168508534
Molecular FormulaC12H10Br2ClNO3
Molecular Weight411.48 g/mol
Exact Mass408.87
IUPAC Name3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cc(Br)c(N2CC(CCl)CC2=O)c(Br)c1
InChIInChI=1S/C12H10Br2ClNO3/c13-8-2-7(12(18)19)3-9(14)11(8)16-5-6(4-15)1-10(16)17/h2-3,6H,1,4-5H2,(H,18,19)
InChIKeyYYYUXCFUYUJEPW-UHFFFAOYSA-N
XLogP3.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.50
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

3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508998
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168509328
3-bromo-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid
CID 168663401
5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168509330
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromo-5-nitrobenzoic acid
CID 168660549
3-bromo-5-nitro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671360
1-(2-amino-6-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509368
1-(2-bromo-6-chloro-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508593
4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168509002
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
CID 168507565
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid
CID 168507786
1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507050

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid (CID 168508534) is 3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid is O=C(O)c1cc(Br)c(N2CC(CCl)CC2=O)c(Br)c1.
What is the InChIKey of 3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
The InChIKey is YYYUXCFUYUJEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2ClNO3/c13-8-2-7(12(18)19)3-9(14)11(8)16-5-6(4-15)1-10(16)17/h2-3,6H,1,4-5H2,(H,18,19).
What are the key properties of 3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid has a molecular weight of 411.48 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 168508534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).