4-[3-(5-bromofuran-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid

C13H9BrN2O4 — CID 77003492

IUPAC4-[3-(5-bromofuran-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid
SMILESO=C(C=Cc1ccc(Br)o1)Nc1ccnc(C(=O)O)c1
InChIInChI=1S/C13H9BrN2O4/c14-11-3-1-9(20-11)2-4-12(17)16-8-5-6-15-10(7-8)13(18)19/h1-7H,(H,18,19)(H,15,16,17)
InChIKeyYSVBNEKLEPBWTD-UHFFFAOYSA-N
MW337.13 g/mol
LogP2.79
Rot. Bonds4

About 4-[3-(5-bromofuran-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid

4-[3-(5-bromofuran-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid (PubChem CID 77003492) has the molecular formula C13H9BrN2O4 and a molecular weight of 337.13 g/mol. Its IUPAC name is 4-[3-(5-bromofuran-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(5-bromofuran-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid
PubChem CID77003492
Molecular FormulaC13H9BrN2O4
Molecular Weight337.13 g/mol
Exact Mass335.97
IUPAC Name4-[3-(5-bromofuran-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid
SMILESO=C(C=Cc1ccc(Br)o1)Nc1ccnc(C(=O)O)c1
InChIInChI=1S/C13H9BrN2O4/c14-11-3-1-9(20-11)2-4-12(17)16-8-5-6-15-10(7-8)13(18)19/h1-7H,(H,18,19)(H,15,16,17)
InChIKeyYSVBNEKLEPBWTD-UHFFFAOYSA-N
XLogP2.79
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-(5-bromofuran-2-yl)prop-2-enoylamino]pyridine-2-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 4-[3-(5-bromofuran-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid?
The IUPAC name of 4-[3-(5-bromofuran-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid (CID 77003492) is 4-[3-(5-bromofuran-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[3-(5-bromofuran-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[3-(5-bromofuran-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid is O=C(C=Cc1ccc(Br)o1)Nc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[3-(5-bromofuran-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid?
The InChIKey is YSVBNEKLEPBWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O4/c14-11-3-1-9(20-11)2-4-12(17)16-8-5-6-15-10(7-8)13(18)19/h1-7H,(H,18,19)(H,15,16,17).
What are the key properties of 4-[3-(5-bromofuran-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid?
4-[3-(5-bromofuran-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid has a molecular weight of 337.13 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-bromofuran-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 77003492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).