5-methylidene-4-oxopyridine-2-carboxylic acid;hydrobromide

C7H6BrNO3 — CID 138058898

IUPAC5-methylidene-4-oxopyridine-2-carboxylic acid;hydrobromide
SMILESBr.C=C1C=NC(C(=O)O)=CC1=O
InChIInChI=1S/C7H5NO3.BrH/c1-4-3-8-5(7(10)11)2-6(4)9;/h2-3H,1H2,(H,10,11);1H
InChIKeyASJAHRUDYLIRDP-UHFFFAOYSA-N
MW232.03 g/mol
LogP0.74
Rot. Bonds1

About 5-methylidene-4-oxopyridine-2-carboxylic acid;hydrobromide

5-methylidene-4-oxopyridine-2-carboxylic acid;hydrobromide (PubChem CID 138058898) has the molecular formula C7H6BrNO3 and a molecular weight of 232.03 g/mol. Its IUPAC name is 5-methylidene-4-oxopyridine-2-carboxylic acid;hydrobromide.

Molecular Properties

Compound Name5-methylidene-4-oxopyridine-2-carboxylic acid;hydrobromide
PubChem CID138058898
Molecular FormulaC7H6BrNO3
Molecular Weight232.03 g/mol
Exact Mass230.95
IUPAC Name5-methylidene-4-oxopyridine-2-carboxylic acid;hydrobromide
SMILESBr.C=C1C=NC(C(=O)O)=CC1=O
InChIInChI=1S/C7H5NO3.BrH/c1-4-3-8-5(7(10)11)2-6(4)9;/h2-3H,1H2,(H,10,11);1H
InChIKeyASJAHRUDYLIRDP-UHFFFAOYSA-N
XLogP0.74
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.03
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylidene-4-oxopyridine-2-carboxylic acid;hydrobromide?
The IUPAC name of 5-methylidene-4-oxopyridine-2-carboxylic acid;hydrobromide (CID 138058898) is 5-methylidene-4-oxopyridine-2-carboxylic acid;hydrobromide.
What is the SMILES notation for 5-methylidene-4-oxopyridine-2-carboxylic acid;hydrobromide?
The canonical SMILES for 5-methylidene-4-oxopyridine-2-carboxylic acid;hydrobromide is Br.C=C1C=NC(C(=O)O)=CC1=O.
What is the InChIKey of 5-methylidene-4-oxopyridine-2-carboxylic acid;hydrobromide?
The InChIKey is ASJAHRUDYLIRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3.BrH/c1-4-3-8-5(7(10)11)2-6(4)9;/h2-3H,1H2,(H,10,11);1H.
What are the key properties of 5-methylidene-4-oxopyridine-2-carboxylic acid;hydrobromide?
5-methylidene-4-oxopyridine-2-carboxylic acid;hydrobromide has a molecular weight of 232.03 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-4-oxopyridine-2-carboxylic acid;hydrobromide is sourced from PubChem (CID 138058898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).