1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]-2H-pyridine-5-carboxylic acid

C13H13BrN2O4 — CID 163103480

IUPAC1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]-2H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=CN(CCOC(=O)c2cc(Br)c[nH]2)CC=C1
InChIInChI=1S/C13H13BrN2O4/c14-10-6-11(15-7-10)13(19)20-5-4-16-3-1-2-9(8-16)12(17)18/h1-2,6-8,15H,3-5H2,(H,17,18)
InChIKeyBDEDAFSYUQUJMO-UHFFFAOYSA-N
MW341.16 g/mol
LogP1.77
Rot. Bonds5

About 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]-2H-pyridine-5-carboxylic acid

1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]-2H-pyridine-5-carboxylic acid (PubChem CID 163103480) has the molecular formula C13H13BrN2O4 and a molecular weight of 341.16 g/mol. Its IUPAC name is 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]-2H-pyridine-5-carboxylic acid
PubChem CID163103480
Molecular FormulaC13H13BrN2O4
Molecular Weight341.16 g/mol
Exact Mass340.01
IUPAC Name1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]-2H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=CN(CCOC(=O)c2cc(Br)c[nH]2)CC=C1
InChIInChI=1S/C13H13BrN2O4/c14-10-6-11(15-7-10)13(19)20-5-4-16-3-1-2-9(8-16)12(17)18/h1-2,6-8,15H,3-5H2,(H,17,18)
InChIKeyBDEDAFSYUQUJMO-UHFFFAOYSA-N
XLogP1.77
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]-2H-pyridine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]-2H-pyridine-5-carboxylic acid?
The IUPAC name of 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]-2H-pyridine-5-carboxylic acid (CID 163103480) is 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]-2H-pyridine-5-carboxylic acid is O=C(O)C1=CN(CCOC(=O)c2cc(Br)c[nH]2)CC=C1.
What is the InChIKey of 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]-2H-pyridine-5-carboxylic acid?
The InChIKey is BDEDAFSYUQUJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4/c14-10-6-11(15-7-10)13(19)20-5-4-16-3-1-2-9(8-16)12(17)18/h1-2,6-8,15H,3-5H2,(H,17,18).
What are the key properties of 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]-2H-pyridine-5-carboxylic acid?
1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]-2H-pyridine-5-carboxylic acid has a molecular weight of 341.16 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxyethyl]-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 163103480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).