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

C10H8BrN3O4 — CID 114222657

IUPAC5-[(5-bromo-3-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)Nc2cncc(Br)c2)C1
InChIInChI=1S/C10H8BrN3O4/c11-5-1-6(4-12-3-5)13-9(15)8-2-7(10(16)17)14-18-8/h1,3-4,8H,2H2,(H,13,15)(H,16,17)
InChIKeyCLJJWSRBNJXQCE-UHFFFAOYSA-N
MW314.10 g/mol
LogP1.01
Rot. Bonds3

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

5-[(5-bromo-3-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 114222657) has the molecular formula C10H8BrN3O4 and a molecular weight of 314.10 g/mol. Its IUPAC name is 5-[(5-bromo-3-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(5-bromo-3-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID114222657
Molecular FormulaC10H8BrN3O4
Molecular Weight314.10 g/mol
Exact Mass312.97
IUPAC Name5-[(5-bromo-3-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)Nc2cncc(Br)c2)C1
InChIInChI=1S/C10H8BrN3O4/c11-5-1-6(4-12-3-5)13-9(15)8-2-7(10(16)17)14-18-8/h1,3-4,8H,2H2,(H,13,15)(H,16,17)
InChIKeyCLJJWSRBNJXQCE-UHFFFAOYSA-N
XLogP1.01
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.10
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426572
5-[(3-methylsulfanylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426571
5-[(2-bromo-6-chloro-4-fluorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107615328
N-(5-bromo-3-pyridinyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 130164401
5-[(4-chloro-3-nitrophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107812072
5-[(2-aminophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426835
5-[1-(3-bromophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426950
5-[(5-methyl-1,3,4-oxadiazol-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427567
5-[(2-ethylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426700
2-(aminomethyl)-N-(5-bromo-3-pyridinyl)cyclopentane-1-carboxamide
CID 114222312
tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 155715861
5-[(2,6-difluoro-3-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427428

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-3-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(5-bromo-3-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 114222657) is 5-[(5-bromo-3-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(5-bromo-3-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(5-bromo-3-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is O=C(O)C1=NOC(C(=O)Nc2cncc(Br)c2)C1.
What is the InChIKey of 5-[(5-bromo-3-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is CLJJWSRBNJXQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O4/c11-5-1-6(4-12-3-5)13-9(15)8-2-7(10(16)17)14-18-8/h1,3-4,8H,2H2,(H,13,15)(H,16,17).
What are the key properties of 5-[(5-bromo-3-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[(5-bromo-3-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 314.10 g/mol, XLogP of 1.01, 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-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 114222657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).