benzyl 2-(6-bromo-3-pyridinyl)-1,3-oxazole-4-carboxylate

C16H11BrN2O3 — CID 46201474

IUPACbenzyl 2-(6-bromo-3-pyridinyl)-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1coc(-c2ccc(Br)nc2)n1
InChIInChI=1S/C16H11BrN2O3/c17-14-7-6-12(8-18-14)15-19-13(10-21-15)16(20)22-9-11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyPJHJTPYYPUCGLH-UHFFFAOYSA-N
MW359.18 g/mol
LogP3.86
Rot. Bonds4

About benzyl 2-(6-bromo-3-pyridinyl)-1,3-oxazole-4-carboxylate

benzyl 2-(6-bromo-3-pyridinyl)-1,3-oxazole-4-carboxylate (PubChem CID 46201474) has the molecular formula C16H11BrN2O3 and a molecular weight of 359.18 g/mol. Its IUPAC name is benzyl 2-(6-bromo-3-pyridinyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(6-bromo-3-pyridinyl)-1,3-oxazole-4-carboxylate
PubChem CID46201474
Molecular FormulaC16H11BrN2O3
Molecular Weight359.18 g/mol
Exact Mass358.00
IUPAC Namebenzyl 2-(6-bromo-3-pyridinyl)-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1coc(-c2ccc(Br)nc2)n1
InChIInChI=1S/C16H11BrN2O3/c17-14-7-6-12(8-18-14)15-19-13(10-21-15)16(20)22-9-11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyPJHJTPYYPUCGLH-UHFFFAOYSA-N
XLogP3.86
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(6-bromo-3-pyridinyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl 2-(6-bromo-3-pyridinyl)-1,3-oxazole-4-carboxylate (CID 46201474) is benzyl 2-(6-bromo-3-pyridinyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl 2-(6-bromo-3-pyridinyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl 2-(6-bromo-3-pyridinyl)-1,3-oxazole-4-carboxylate is O=C(OCc1ccccc1)c1coc(-c2ccc(Br)nc2)n1.
What is the InChIKey of benzyl 2-(6-bromo-3-pyridinyl)-1,3-oxazole-4-carboxylate?
The InChIKey is PJHJTPYYPUCGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O3/c17-14-7-6-12(8-18-14)15-19-13(10-21-15)16(20)22-9-11-4-2-1-3-5-11/h1-8,10H,9H2.
What are the key properties of benzyl 2-(6-bromo-3-pyridinyl)-1,3-oxazole-4-carboxylate?
benzyl 2-(6-bromo-3-pyridinyl)-1,3-oxazole-4-carboxylate has a molecular weight of 359.18 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(6-bromo-3-pyridinyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46201474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).