6-(3-amino-3-oxoprop-1-enyl)pyridine-2-carboxylic acid

C9H8N2O3 — CID 169481846

IUPAC6-(3-amino-3-oxoprop-1-enyl)pyridine-2-carboxylic acid
SMILESNC(=O)C=Cc1cccc(C(=O)O)n1
InChIInChI=1S/C9H8N2O3/c10-8(12)5-4-6-2-1-3-7(11-6)9(13)14/h1-5H,(H2,10,12)(H,13,14)
InChIKeyUQPVSXXJAJPXHU-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.28
Rot. Bonds3

About 6-(3-amino-3-oxoprop-1-enyl)pyridine-2-carboxylic acid

6-(3-amino-3-oxoprop-1-enyl)pyridine-2-carboxylic acid (PubChem CID 169481846) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 6-(3-amino-3-oxoprop-1-enyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-amino-3-oxoprop-1-enyl)pyridine-2-carboxylic acid
PubChem CID169481846
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name6-(3-amino-3-oxoprop-1-enyl)pyridine-2-carboxylic acid
SMILESNC(=O)C=Cc1cccc(C(=O)O)n1
InChIInChI=1S/C9H8N2O3/c10-8(12)5-4-6-2-1-3-7(11-6)9(13)14/h1-5H,(H2,10,12)(H,13,14)
InChIKeyUQPVSXXJAJPXHU-UHFFFAOYSA-N
XLogP0.28
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.28
H-Bond Donors ≤ 52
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 6-(3-amino-3-oxoprop-1-enyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-(3-amino-3-oxoprop-1-enyl)pyridine-2-carboxylic acid (CID 169481846) is 6-(3-amino-3-oxoprop-1-enyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(3-amino-3-oxoprop-1-enyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(3-amino-3-oxoprop-1-enyl)pyridine-2-carboxylic acid is NC(=O)C=Cc1cccc(C(=O)O)n1.
What is the InChIKey of 6-(3-amino-3-oxoprop-1-enyl)pyridine-2-carboxylic acid?
The InChIKey is UQPVSXXJAJPXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c10-8(12)5-4-6-2-1-3-7(11-6)9(13)14/h1-5H,(H2,10,12)(H,13,14).
What are the key properties of 6-(3-amino-3-oxoprop-1-enyl)pyridine-2-carboxylic acid?
6-(3-amino-3-oxoprop-1-enyl)pyridine-2-carboxylic acid has a molecular weight of 192.17 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-3-oxoprop-1-enyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 169481846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).