methyl 4-acetamido-6-(3-bromo-5-methyl-4H-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate

C13H13BrClN3O4 — CID 138594937

IUPACmethyl 4-acetamido-6-(3-bromo-5-methyl-4H-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate
SMILESCOC(=O)c1nc(C2(C)CC(Br)=NO2)cc(NC(C)=O)c1Cl
InChIInChI=1S/C13H13BrClN3O4/c1-6(19)16-7-4-8(13(2)5-9(14)18-22-13)17-11(10(7)15)12(20)21-3/h4H,5H2,1-3H3,(H,16,17,19)
InChIKeyWIQWEIJCKITTPU-UHFFFAOYSA-N
MW390.62 g/mol
LogP2.82
Rot. Bonds3

About methyl 4-acetamido-6-(3-bromo-5-methyl-4H-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate

methyl 4-acetamido-6-(3-bromo-5-methyl-4H-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate (PubChem CID 138594937) has the molecular formula C13H13BrClN3O4 and a molecular weight of 390.62 g/mol. Its IUPAC name is methyl 4-acetamido-6-(3-bromo-5-methyl-4H-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetamido-6-(3-bromo-5-methyl-4H-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate
PubChem CID138594937
Molecular FormulaC13H13BrClN3O4
Molecular Weight390.62 g/mol
Exact Mass388.98
IUPAC Namemethyl 4-acetamido-6-(3-bromo-5-methyl-4H-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate
SMILESCOC(=O)c1nc(C2(C)CC(Br)=NO2)cc(NC(C)=O)c1Cl
InChIInChI=1S/C13H13BrClN3O4/c1-6(19)16-7-4-8(13(2)5-9(14)18-22-13)17-11(10(7)15)12(20)21-3/h4H,5H2,1-3H3,(H,16,17,19)
InChIKeyWIQWEIJCKITTPU-UHFFFAOYSA-N
XLogP2.82
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.62
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-acetamido-6-(3-bromo-5-methyl-4H-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate with MolForge

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Related Compounds

methyl 4-acetamido-3-chloro-6-methylpyridine-2-carboxylate
CID 123968717
CID 141403656
CID 141403656
methyl 4-acetamido-6-(1-benzofuran-2-yl)-3-chloropyridine-2-carboxylate
CID 22677410
methyl 4-acetamido-3-chloro-6-(4-chloro-2-fluoro-5-methoxyphenyl)pyridine-2-carboxylate
CID 68600593
methyl 4-acetamido-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxylate
CID 68810120
methyl 3-chloro-4-methoxy-6-methylpyridine-2-carboxylate
CID 142574242
N-[3,6-dichloro-2-(1-methoxyethenyl)-4-pyridinyl]acetamide
CID 146259289
methyl 4-acetamido-3-chloro-6-[2,4-dichloro-3-(difluoromethyl)phenyl]pyridine-2-carboxylate
CID 68599187
6-(4-acetamido-5-chloro-6-methoxycarbonyl-2-pyridinyl)-3-chloro-2-fluorobenzoic acid
CID 90416355
methyl 4-acetamido-3-chloro-6-[4-chloro-2-fluoro-3-(1-fluoroethyl)phenyl]pyridine-2-carboxylate
CID 142760620
methyl 4-acetamido-3-chloro-6-(4-chloro-3-fluoro-2-formylphenyl)pyridine-2-carboxylate
CID 90415466
methyl 3-chloro-4-(methylamino)-6-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)pyridine-2-carboxylate
CID 138617598

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamido-6-(3-bromo-5-methyl-4H-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate?
The IUPAC name of methyl 4-acetamido-6-(3-bromo-5-methyl-4H-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate (CID 138594937) is methyl 4-acetamido-6-(3-bromo-5-methyl-4H-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate.
What is the SMILES notation for methyl 4-acetamido-6-(3-bromo-5-methyl-4H-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate?
The canonical SMILES for methyl 4-acetamido-6-(3-bromo-5-methyl-4H-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate is COC(=O)c1nc(C2(C)CC(Br)=NO2)cc(NC(C)=O)c1Cl.
What is the InChIKey of methyl 4-acetamido-6-(3-bromo-5-methyl-4H-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate?
The InChIKey is WIQWEIJCKITTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O4/c1-6(19)16-7-4-8(13(2)5-9(14)18-22-13)17-11(10(7)15)12(20)21-3/h4H,5H2,1-3H3,(H,16,17,19).
What are the key properties of methyl 4-acetamido-6-(3-bromo-5-methyl-4H-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate?
methyl 4-acetamido-6-(3-bromo-5-methyl-4H-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate has a molecular weight of 390.62 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamido-6-(3-bromo-5-methyl-4H-1,2-oxazol-5-yl)-3-chloropyridine-2-carboxylate is sourced from PubChem (CID 138594937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).