5-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C11H10BrN3O4 — CID 107427452

IUPAC5-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCc1cc(Br)cnc1NC(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C11H10BrN3O4/c1-5-2-6(12)4-13-9(5)14-10(16)8-3-7(11(17)18)15-19-8/h2,4,8H,3H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyFBSHEUXIBVWVHV-UHFFFAOYSA-N
MW328.12 g/mol
LogP1.32
Rot. Bonds3

About 5-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107427452) has the molecular formula C11H10BrN3O4 and a molecular weight of 328.12 g/mol. Its IUPAC name is 5-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107427452
Molecular FormulaC11H10BrN3O4
Molecular Weight328.12 g/mol
Exact Mass326.99
IUPAC Name5-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCc1cc(Br)cnc1NC(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C11H10BrN3O4/c1-5-2-6(12)4-13-9(5)14-10(16)8-3-7(11(17)18)15-19-8/h2,4,8H,3H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyFBSHEUXIBVWVHV-UHFFFAOYSA-N
XLogP1.32
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.12
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(5-bromo-3-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 114222657
N-(5-bromo-3-methyl-2-pyridinyl)-5-methyloxolane-3-carboxamide
CID 114825721
5-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426572
N-(5-bromo-3-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 81489355
5-[(2,6-difluoro-3-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427428
N-(5-bromo-3-methyl-2-pyridinyl)-1,1-dioxothiolane-3-carboxamide
CID 75430216
5-[(2-bromo-6-chloro-4-fluorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107615328
N-(5-bromo-3-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 75430218
N-(5-bromo-3-methyl-2-pyridinyl)-3,3-difluorocyclopentane-1-carboxamide
CID 114098798
5-[1-(3-bromophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426950
5-[(3-methylsulfanylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426571
N-(5-bromo-3-methyl-2-pyridinyl)-3-methylpiperidine-2-carboxamide
CID 107068531

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107427452) is 5-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is Cc1cc(Br)cnc1NC(=O)C1CC(C(=O)O)=NO1.
What is the InChIKey of 5-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is FBSHEUXIBVWVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O4/c1-5-2-6(12)4-13-9(5)14-10(16)8-3-7(11(17)18)15-19-8/h2,4,8H,3H2,1H3,(H,17,18)(H,13,14,16).
What are the key properties of 5-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 328.12 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107427452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).