6-[[[hydroxy(methyl)boranyl]amino]methyl]-1-methyl-2-oxopyridine-3-carboxylic acid

C9H13BN2O4 — CID 58801023

IUPAC6-[[[hydroxy(methyl)boranyl]amino]methyl]-1-methyl-2-oxopyridine-3-carboxylic acid
SMILESCB(O)NCc1ccc(C(=O)O)c(=O)n1C
InChIInChI=1S/C9H13BN2O4/c1-10(16)11-5-6-3-4-7(9(14)15)8(13)12(6)2/h3-4,11,16H,5H2,1-2H3,(H,14,15)
InChIKeyXGLTZWKQFMTEEC-UHFFFAOYSA-N
MW224.03 g/mol
LogP-0.72
Rot. Bonds4

About 6-[[[hydroxy(methyl)boranyl]amino]methyl]-1-methyl-2-oxopyridine-3-carboxylic acid

6-[[[hydroxy(methyl)boranyl]amino]methyl]-1-methyl-2-oxopyridine-3-carboxylic acid (PubChem CID 58801023) has the molecular formula C9H13BN2O4 and a molecular weight of 224.03 g/mol. Its IUPAC name is 6-[[[hydroxy(methyl)boranyl]amino]methyl]-1-methyl-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[[hydroxy(methyl)boranyl]amino]methyl]-1-methyl-2-oxopyridine-3-carboxylic acid
PubChem CID58801023
Molecular FormulaC9H13BN2O4
Molecular Weight224.03 g/mol
Exact Mass224.10
IUPAC Name6-[[[hydroxy(methyl)boranyl]amino]methyl]-1-methyl-2-oxopyridine-3-carboxylic acid
SMILESCB(O)NCc1ccc(C(=O)O)c(=O)n1C
InChIInChI=1S/C9H13BN2O4/c1-10(16)11-5-6-3-4-7(9(14)15)8(13)12(6)2/h3-4,11,16H,5H2,1-2H3,(H,14,15)
InChIKeyXGLTZWKQFMTEEC-UHFFFAOYSA-N
XLogP-0.72
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.03
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[[hydroxy(methyl)boranyl]amino]methyl]-1-methyl-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 6-[[[hydroxy(methyl)boranyl]amino]methyl]-1-methyl-2-oxopyridine-3-carboxylic acid (CID 58801023) is 6-[[[hydroxy(methyl)boranyl]amino]methyl]-1-methyl-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[[hydroxy(methyl)boranyl]amino]methyl]-1-methyl-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 6-[[[hydroxy(methyl)boranyl]amino]methyl]-1-methyl-2-oxopyridine-3-carboxylic acid is CB(O)NCc1ccc(C(=O)O)c(=O)n1C.
What is the InChIKey of 6-[[[hydroxy(methyl)boranyl]amino]methyl]-1-methyl-2-oxopyridine-3-carboxylic acid?
The InChIKey is XGLTZWKQFMTEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BN2O4/c1-10(16)11-5-6-3-4-7(9(14)15)8(13)12(6)2/h3-4,11,16H,5H2,1-2H3,(H,14,15).
What are the key properties of 6-[[[hydroxy(methyl)boranyl]amino]methyl]-1-methyl-2-oxopyridine-3-carboxylic acid?
6-[[[hydroxy(methyl)boranyl]amino]methyl]-1-methyl-2-oxopyridine-3-carboxylic acid has a molecular weight of 224.03 g/mol, XLogP of -0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[hydroxy(methyl)boranyl]amino]methyl]-1-methyl-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 58801023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).