1-[2-(butylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid

C13H18N2O4 — CID 55125845

IUPAC1-[2-(butylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid
SMILESCCCCNC(=O)Cn1c(C)ccc(C(=O)O)c1=O
InChIInChI=1S/C13H18N2O4/c1-3-4-7-14-11(16)8-15-9(2)5-6-10(12(15)17)13(18)19/h5-6H,3-4,7-8H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyWMZCNUKWRVWOOG-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.77
Rot. Bonds6

About 1-[2-(butylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid

1-[2-(butylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid (PubChem CID 55125845) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[2-(butylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(butylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid
PubChem CID55125845
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name1-[2-(butylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid
SMILESCCCCNC(=O)Cn1c(C)ccc(C(=O)O)c1=O
InChIInChI=1S/C13H18N2O4/c1-3-4-7-14-11(16)8-15-9(2)5-6-10(12(15)17)13(18)19/h5-6H,3-4,7-8H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyWMZCNUKWRVWOOG-UHFFFAOYSA-N
XLogP0.77
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(butylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[2-(butylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid (CID 55125845) is 1-[2-(butylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(butylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-(butylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid is CCCCNC(=O)Cn1c(C)ccc(C(=O)O)c1=O.
What is the InChIKey of 1-[2-(butylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid?
The InChIKey is WMZCNUKWRVWOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-4-7-14-11(16)8-15-9(2)5-6-10(12(15)17)13(18)19/h5-6H,3-4,7-8H2,1-2H3,(H,14,16)(H,18,19).
What are the key properties of 1-[2-(butylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid?
1-[2-(butylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(butylamino)-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 55125845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).