methyl 2-bromo-5-(5-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate

C14H8BrFN2O3 — CID 155296005

IUPACmethyl 2-bromo-5-(5-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Br)ncc1-c1nc2cc(F)ccc2o1
InChIInChI=1S/C14H8BrFN2O3/c1-20-14(19)8-5-12(15)17-6-9(8)13-18-10-4-7(16)2-3-11(10)21-13/h2-6H,1H3
InChIKeyIXVGHHJFXIVFRZ-UHFFFAOYSA-N
MW351.13 g/mol
LogP3.58
Rot. Bonds2

About methyl 2-bromo-5-(5-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate

methyl 2-bromo-5-(5-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate (PubChem CID 155296005) has the molecular formula C14H8BrFN2O3 and a molecular weight of 351.13 g/mol. Its IUPAC name is methyl 2-bromo-5-(5-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-5-(5-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate
PubChem CID155296005
Molecular FormulaC14H8BrFN2O3
Molecular Weight351.13 g/mol
Exact Mass349.97
IUPAC Namemethyl 2-bromo-5-(5-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Br)ncc1-c1nc2cc(F)ccc2o1
InChIInChI=1S/C14H8BrFN2O3/c1-20-14(19)8-5-12(15)17-6-9(8)13-18-10-4-7(16)2-3-11(10)21-13/h2-6H,1H3
InChIKeyIXVGHHJFXIVFRZ-UHFFFAOYSA-N
XLogP3.58
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.13
LogP ≤ 53.58
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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Related Compounds

bis(5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylic acid);1H-indazole;methyl 2-bromo-5-(6-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate;methyl 5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylate
CID 165039116
methyl 2-(2-bromo-5-fluoro-4-pyridinyl)-5-chlorobenzoate
CID 134324029
1-[4-(5-fluoro-1,3-benzoxazol-2-yl)-3-methoxyphenyl]-3-methylbutan-2-one
CID 58778450
methyl 4-(5-amino-1,3-benzoxazol-2-yl)-5-methoxypyridine-2-carboxylate
CID 156640331
methyl 2-amino-5-(2,4-difluorophenyl)pyridine-4-carboxylate
CID 172649615
N-[2-(2-bromo-5-fluorophenyl)-1,3-benzoxazol-5-yl]-2-ethylsulfonylacetamide
CID 71887454
methyl 2-[2-fluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 163234788
methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
CID 91682443
4-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline
CID 102697020
5-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline
CID 102696750
methyl 5-(7-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate
CID 155296002
methyl 5-(4-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate
CID 155295946

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-(5-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-bromo-5-(5-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate (CID 155296005) is methyl 2-bromo-5-(5-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-bromo-5-(5-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-bromo-5-(5-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate is COC(=O)c1cc(Br)ncc1-c1nc2cc(F)ccc2o1.
What is the InChIKey of methyl 2-bromo-5-(5-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate?
The InChIKey is IXVGHHJFXIVFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrFN2O3/c1-20-14(19)8-5-12(15)17-6-9(8)13-18-10-4-7(16)2-3-11(10)21-13/h2-6H,1H3.
What are the key properties of methyl 2-bromo-5-(5-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate?
methyl 2-bromo-5-(5-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate has a molecular weight of 351.13 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-(5-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate is sourced from PubChem (CID 155296005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).