5-bromo-2-oxo-1H-pyridine-3-carboxylic acid;tert-butyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate

C16H16Br2N2O6 — CID 159330570

IUPAC5-bromo-2-oxo-1H-pyridine-3-carboxylic acid;tert-butyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(Br)c[nH]c1=O.O=C(O)c1cc(Br)c[nH]c1=O
InChIInChI=1S/C10H12BrNO3.C6H4BrNO3/c1-10(2,3)15-9(14)7-4-6(11)5-12-8(7)13;7-3-1-4(6(10)11)5(9)8-2-3/h4-5H,1-3H3,(H,12,13);1-2H,(H,8,9)(H,10,11)
InChIKeyLEXONCMJVWXXIT-UHFFFAOYSA-N
MW492.12 g/mol
LogP2.93
Rot. Bonds2

About 5-bromo-2-oxo-1H-pyridine-3-carboxylic acid;tert-butyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate

5-bromo-2-oxo-1H-pyridine-3-carboxylic acid;tert-butyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 159330570) has the molecular formula C16H16Br2N2O6 and a molecular weight of 492.12 g/mol. Its IUPAC name is 5-bromo-2-oxo-1H-pyridine-3-carboxylic acid;tert-butyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name5-bromo-2-oxo-1H-pyridine-3-carboxylic acid;tert-butyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate
PubChem CID159330570
Molecular FormulaC16H16Br2N2O6
Molecular Weight492.12 g/mol
Exact Mass489.94
IUPAC Name5-bromo-2-oxo-1H-pyridine-3-carboxylic acid;tert-butyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(Br)c[nH]c1=O.O=C(O)c1cc(Br)c[nH]c1=O
InChIInChI=1S/C10H12BrNO3.C6H4BrNO3/c1-10(2,3)15-9(14)7-4-6(11)5-12-8(7)13;7-3-1-4(6(10)11)5(9)8-2-3/h4-5H,1-3H3,(H,12,13);1-2H,(H,8,9)(H,10,11)
InChIKeyLEXONCMJVWXXIT-UHFFFAOYSA-N
XLogP2.93
TPSA129.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.12
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 5-bromo-2-oxo-1H-pyridine-3-carboxylate
CID 133056794
4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane
CID 69126153
4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69126225
tert-butyl 3,5-dibromo-2-hydroxybenzoate
CID 15931183
methyl 5-bromo-1-methyl-2-oxopyridine-3-carboxylate;methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate
CID 159612012
tert-butyl 4-oxo-6-phenyl-1H-pyridine-3-carboxylate
CID 15073223
tert-butyl 5-bromo-2-sulfanylbenzoate
CID 174419688
5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 53423671
tert-butyl 3-bromo-9H-carbazole-1-carboxylate
CID 139799054
tert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate
CID 170833226
tert-butyl N-(4-bromo-1H-pyrrole-2-carbonyl)carbamate
CID 102470068
2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502195

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-oxo-1H-pyridine-3-carboxylic acid;tert-butyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of 5-bromo-2-oxo-1H-pyridine-3-carboxylic acid;tert-butyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate (CID 159330570) is 5-bromo-2-oxo-1H-pyridine-3-carboxylic acid;tert-butyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for 5-bromo-2-oxo-1H-pyridine-3-carboxylic acid;tert-butyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for 5-bromo-2-oxo-1H-pyridine-3-carboxylic acid;tert-butyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate is CC(C)(C)OC(=O)c1cc(Br)c[nH]c1=O.O=C(O)c1cc(Br)c[nH]c1=O.
What is the InChIKey of 5-bromo-2-oxo-1H-pyridine-3-carboxylic acid;tert-butyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is LEXONCMJVWXXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3.C6H4BrNO3/c1-10(2,3)15-9(14)7-4-6(11)5-12-8(7)13;7-3-1-4(6(10)11)5(9)8-2-3/h4-5H,1-3H3,(H,12,13);1-2H,(H,8,9)(H,10,11).
What are the key properties of 5-bromo-2-oxo-1H-pyridine-3-carboxylic acid;tert-butyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate?
5-bromo-2-oxo-1H-pyridine-3-carboxylic acid;tert-butyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 492.12 g/mol, XLogP of 2.93, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-oxo-1H-pyridine-3-carboxylic acid;tert-butyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 159330570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).