3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C9H9BrN2O3 — CID 122673394

IUPAC3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC(c2ncco2)=CC(Br)C1
InChIInChI=1S/C9H9BrN2O3/c10-7-3-6(8-11-1-2-15-8)4-12(5-7)9(13)14/h1-3,7H,4-5H2,(H,13,14)
InChIKeyWSGAESXWANJSCP-UHFFFAOYSA-N
MW273.09 g/mol
LogP1.82
Rot. Bonds1

About 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 122673394) has the molecular formula C9H9BrN2O3 and a molecular weight of 273.09 g/mol. Its IUPAC name is 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID122673394
Molecular FormulaC9H9BrN2O3
Molecular Weight273.09 g/mol
Exact Mass271.98
IUPAC Name3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC(c2ncco2)=CC(Br)C1
InChIInChI=1S/C9H9BrN2O3/c10-7-3-6(8-11-1-2-15-8)4-12(5-7)9(13)14/h1-3,7H,4-5H2,(H,13,14)
InChIKeyWSGAESXWANJSCP-UHFFFAOYSA-N
XLogP1.82
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(1,2,5,6-Tetrahydropyridin-3-yl)oxazole
CID 45091706
1-Methyl-3-(oxazol-2-yl)-1,2,5,6-tetrahydropyridine
CID 54089363
2-(1-hydroxy-3,6-dihydro-2H-pyridin-5-yl)-1,3-oxazole
CID 54520983
2-Pent-2-en-2-yl-1,3-oxazole
CID 57011498
2-(3H-pyridin-1-ium-4-yl)-1,3-oxazole
CID 57025348
2-(1,3-Oxazol-2-yl)pent-2-enal
CID 57229630
3-(Oxazol-2-yl)-1,2,5,6-tetrahydropyridine hydrochloride
CID 67925064
tert-butyl 4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68876762
5-(1,3-oxazol-2-yl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 122673560
tert-butyl 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122673567
5-(1,3-oxazol-2-yl)-N-prop-2-enoxy-3,6-dihydro-2H-pyridine-1-carboxamide
CID 134388576
tert-butyl 5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134397812

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 122673394) is 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is O=C(O)N1CC(c2ncco2)=CC(Br)C1.
What is the InChIKey of 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is WSGAESXWANJSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O3/c10-7-3-6(8-11-1-2-15-8)4-12(5-7)9(13)14/h1-3,7H,4-5H2,(H,13,14).
What are the key properties of 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 273.09 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 122673394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).