6-(2-Propan-2-yloxyethylcarbamoyl)pyridine-2-carboxylic acid

C12H16N2O4 — CID 104764713

IUPAC6-(2-propan-2-yloxyethylcarbamoyl)pyridine-2-carboxylic acid
SMILESCC(C)OCCNC(=O)C1=NC(=CC=C1)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8(2)18-7-6-13-11(15)9-4-3-5-10(14-9)12(16)17/h3-5,8H,6-7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyIUTRJALBLNAKBF-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.00
Rot. Bonds6

About 6-(2-Propan-2-yloxyethylcarbamoyl)pyridine-2-carboxylic acid

6-(2-Propan-2-yloxyethylcarbamoyl)pyridine-2-carboxylic acid (PubChem CID 104764713) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 6-(2-propan-2-yloxyethylcarbamoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-Propan-2-yloxyethylcarbamoyl)pyridine-2-carboxylic acid
PubChem CID104764713
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name6-(2-propan-2-yloxyethylcarbamoyl)pyridine-2-carboxylic acid
SMILESCC(C)OCCNC(=O)C1=NC(=CC=C1)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8(2)18-7-6-13-11(15)9-4-3-5-10(14-9)12(16)17/h3-5,8H,6-7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyIUTRJALBLNAKBF-UHFFFAOYSA-N
XLogP1.00
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity294

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-(2-Propan-2-yloxyethylcarbamoyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-(2-Propan-2-yloxyethylcarbamoyl)pyridine-2-carboxylic acid (CID 104764713) is 6-(2-propan-2-yloxyethylcarbamoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(2-Propan-2-yloxyethylcarbamoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(2-Propan-2-yloxyethylcarbamoyl)pyridine-2-carboxylic acid is CC(C)OCCNC(=O)C1=NC(=CC=C1)C(=O)O.
What is the InChIKey of 6-(2-Propan-2-yloxyethylcarbamoyl)pyridine-2-carboxylic acid?
The InChIKey is IUTRJALBLNAKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(2)18-7-6-13-11(15)9-4-3-5-10(14-9)12(16)17/h3-5,8H,6-7H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 6-(2-Propan-2-yloxyethylcarbamoyl)pyridine-2-carboxylic acid?
6-(2-Propan-2-yloxyethylcarbamoyl)pyridine-2-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-Propan-2-yloxyethylcarbamoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 104764713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).