ethyl 4-bromo-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate

C15H11BrN2O4 — CID 86648121

IUPACethyl 4-bromo-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate
SMILESCCOC(=O)c1nc(Br)c2c(-c3ccccc3)noc2c1O
InChIInChI=1S/C15H11BrN2O4/c1-2-21-15(20)11-12(19)13-9(14(16)17-11)10(18-22-13)8-6-4-3-5-7-8/h3-7,19H,2H2,1H3
InChIKeyJXKQXIBDYRJWTA-UHFFFAOYSA-N
MW363.17 g/mol
LogP3.53
Rot. Bonds3

About ethyl 4-bromo-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate

ethyl 4-bromo-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate (PubChem CID 86648121) has the molecular formula C15H11BrN2O4 and a molecular weight of 363.17 g/mol. Its IUPAC name is ethyl 4-bromo-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate
PubChem CID86648121
Molecular FormulaC15H11BrN2O4
Molecular Weight363.17 g/mol
Exact Mass361.99
IUPAC Nameethyl 4-bromo-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate
SMILESCCOC(=O)c1nc(Br)c2c(-c3ccccc3)noc2c1O
InChIInChI=1S/C15H11BrN2O4/c1-2-21-15(20)11-12(19)13-9(14(16)17-11)10(18-22-13)8-6-4-3-5-7-8/h3-7,19H,2H2,1H3
InChIKeyJXKQXIBDYRJWTA-UHFFFAOYSA-N
XLogP3.53
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-ethynyl-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate
CID 86648129
ethyl 5-[bromo(difluoro)methyl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 23236715
ethyl 3-chloro-4-hydroxy-7-phenyl-1H-pyrrolo[2,3-c]pyridine-5-carboxylate
CID 91276615
ethyl 3-phenyl-1,2-oxazole-4-carboxylate
CID 871048
ethyl 3-methyl-4-phenyl-1,2-oxazole-5-carboxylate
CID 14957307
ethyl 4-phenylphthalazine-1-carboxylate
CID 102221733
ethyl 5-amino-3-(4-bromophenyl)-1,2-oxazole-4-carboxylate
CID 59145411
triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate
CID 14469073
ethyl 3-phenyl-5-propyl-1,2,4-triazine-6-carboxylate
CID 86072474
ethyl 5-(methylamino)-3-phenyl-1,2,4-triazine-6-carboxylate
CID 6404626
ethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate
CID 66598806
2-[(4-hydroxy-3,7-diphenyl-[1,2]oxazolo[5,4-c]pyridine-5-carbonyl)amino]acetic acid
CID 135879571

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 4-bromo-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate (CID 86648121) is ethyl 4-bromo-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 4-bromo-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 4-bromo-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate is CCOC(=O)c1nc(Br)c2c(-c3ccccc3)noc2c1O.
What is the InChIKey of ethyl 4-bromo-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate?
The InChIKey is JXKQXIBDYRJWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O4/c1-2-21-15(20)11-12(19)13-9(14(16)17-11)10(18-22-13)8-6-4-3-5-7-8/h3-7,19H,2H2,1H3.
What are the key properties of ethyl 4-bromo-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate?
ethyl 4-bromo-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate has a molecular weight of 363.17 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 86648121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).