2-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid

C11H12N2O4 — CID 170501228

IUPAC2-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
SMILESCOC(=O)CC=Cc1cnc(N)c(C(=O)O)c1
InChIInChI=1S/C11H12N2O4/c1-17-9(14)4-2-3-7-5-8(11(15)16)10(12)13-6-7/h2-3,5-6H,4H2,1H3,(H2,12,13)(H,15,16)
InChIKeyLTBQRMRQVQEYPY-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.94
Rot. Bonds4

About 2-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid

2-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid (PubChem CID 170501228) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
PubChem CID170501228
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name2-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
SMILESCOC(=O)CC=Cc1cnc(N)c(C(=O)O)c1
InChIInChI=1S/C11H12N2O4/c1-17-9(14)4-2-3-7-5-8(11(15)16)10(12)13-6-7/h2-3,5-6H,4H2,1H3,(H2,12,13)(H,15,16)
InChIKeyLTBQRMRQVQEYPY-UHFFFAOYSA-N
XLogP0.94
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid (CID 170501228) is 2-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid is COC(=O)CC=Cc1cnc(N)c(C(=O)O)c1.
What is the InChIKey of 2-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid?
The InChIKey is LTBQRMRQVQEYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-17-9(14)4-2-3-7-5-8(11(15)16)10(12)13-6-7/h2-3,5-6H,4H2,1H3,(H2,12,13)(H,15,16).
What are the key properties of 2-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid?
2-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid has a molecular weight of 236.23 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 170501228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).