5-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylic acid

C11H10Br2N2O3 — CID 168505824

IUPAC5-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(N2CC(CBr)CC2=O)ncc1Br
InChIInChI=1S/C11H10Br2N2O3/c12-3-6-1-10(16)15(5-6)9-2-7(11(17)18)8(13)4-14-9/h2,4,6H,1,3,5H2,(H,17,18)
InChIKeyQKJVJEXTNMOSSL-UHFFFAOYSA-N
MW378.02 g/mol
LogP2.29
Rot. Bonds3

About 5-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylic acid

5-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylic acid (PubChem CID 168505824) has the molecular formula C11H10Br2N2O3 and a molecular weight of 378.02 g/mol. Its IUPAC name is 5-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylic acid
PubChem CID168505824
Molecular FormulaC11H10Br2N2O3
Molecular Weight378.02 g/mol
Exact Mass375.91
IUPAC Name5-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(N2CC(CBr)CC2=O)ncc1Br
InChIInChI=1S/C11H10Br2N2O3/c12-3-6-1-10(16)15(5-6)9-2-7(11(17)18)8(13)4-14-9/h2,4,6H,1,3,5H2,(H,17,18)
InChIKeyQKJVJEXTNMOSSL-UHFFFAOYSA-N
XLogP2.29
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.02
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid
CID 168671826
5-bromo-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-4-carboxylic acid
CID 168698074
1-(5-bromo-4-chloro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509146
4-(bromomethyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-2-one
CID 168506043
4-(bromomethyl)-1-(5-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168504458
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid
CID 168506344
S-[[1-(5-bromo-4-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667046
4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid
CID 168504322
5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168663637
4-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-chloro-3-fluorobenzoic acid
CID 168505284
2-bromo-6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168506117
1-(2-amino-5-bromo-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505981

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 5-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylic acid (CID 168505824) is 5-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 5-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylic acid is O=C(O)c1cc(N2CC(CBr)CC2=O)ncc1Br.
What is the InChIKey of 5-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylic acid?
The InChIKey is QKJVJEXTNMOSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2N2O3/c12-3-6-1-10(16)15(5-6)9-2-7(11(17)18)8(13)4-14-9/h2,4,6H,1,3,5H2,(H,17,18).
What are the key properties of 5-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylic acid?
5-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylic acid has a molecular weight of 378.02 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 168505824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).