5-bromo-6-oxo-3-propan-2-yl-1H-pyridine-2-carboxylic acid

C9H10BrNO3 — CID 84729551

IUPAC5-bromo-6-oxo-3-propan-2-yl-1H-pyridine-2-carboxylic acid
SMILESCC(C)c1cc(Br)c(=O)[nH]c1C(=O)O
InChIInChI=1S/C9H10BrNO3/c1-4(2)5-3-6(10)8(12)11-7(5)9(13)14/h3-4H,1-2H3,(H,11,12)(H,13,14)
InChIKeyWOBUXQFZMHCPOL-UHFFFAOYSA-N
MW260.09 g/mol
LogP1.96
Rot. Bonds2

About 5-bromo-6-oxo-3-propan-2-yl-1H-pyridine-2-carboxylic acid

5-bromo-6-oxo-3-propan-2-yl-1H-pyridine-2-carboxylic acid (PubChem CID 84729551) has the molecular formula C9H10BrNO3 and a molecular weight of 260.09 g/mol. Its IUPAC name is 5-bromo-6-oxo-3-propan-2-yl-1H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-6-oxo-3-propan-2-yl-1H-pyridine-2-carboxylic acid
PubChem CID84729551
Molecular FormulaC9H10BrNO3
Molecular Weight260.09 g/mol
Exact Mass258.98
IUPAC Name5-bromo-6-oxo-3-propan-2-yl-1H-pyridine-2-carboxylic acid
SMILESCC(C)c1cc(Br)c(=O)[nH]c1C(=O)O
InChIInChI=1S/C9H10BrNO3/c1-4(2)5-3-6(10)8(12)11-7(5)9(13)14/h3-4H,1-2H3,(H,11,12)(H,13,14)
InChIKeyWOBUXQFZMHCPOL-UHFFFAOYSA-N
XLogP1.96
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-oxo-3-propan-2-yl-1H-pyridine-2-carboxylic acid?
The IUPAC name of 5-bromo-6-oxo-3-propan-2-yl-1H-pyridine-2-carboxylic acid (CID 84729551) is 5-bromo-6-oxo-3-propan-2-yl-1H-pyridine-2-carboxylic acid.
What is the SMILES notation for 5-bromo-6-oxo-3-propan-2-yl-1H-pyridine-2-carboxylic acid?
The canonical SMILES for 5-bromo-6-oxo-3-propan-2-yl-1H-pyridine-2-carboxylic acid is CC(C)c1cc(Br)c(=O)[nH]c1C(=O)O.
What is the InChIKey of 5-bromo-6-oxo-3-propan-2-yl-1H-pyridine-2-carboxylic acid?
The InChIKey is WOBUXQFZMHCPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3/c1-4(2)5-3-6(10)8(12)11-7(5)9(13)14/h3-4H,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 5-bromo-6-oxo-3-propan-2-yl-1H-pyridine-2-carboxylic acid?
5-bromo-6-oxo-3-propan-2-yl-1H-pyridine-2-carboxylic acid has a molecular weight of 260.09 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-oxo-3-propan-2-yl-1H-pyridine-2-carboxylic acid is sourced from PubChem (CID 84729551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).