methyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate

C16H12N4O6 — CID 129015457

IUPACmethyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(-c2ccnc(NOc3ccccc3[N+](=O)[O-])c2)n1
InChIInChI=1S/C16H12N4O6/c1-24-16(21)11-9-25-15(18-11)10-6-7-17-14(8-10)19-26-13-5-3-2-4-12(13)20(22)23/h2-9H,1H3,(H,17,19)
InChIKeyPUOPIZXIZLOAGU-UHFFFAOYSA-N
MW356.29 g/mol
LogP2.84
Rot. Bonds6

About methyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate

methyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate (PubChem CID 129015457) has the molecular formula C16H12N4O6 and a molecular weight of 356.29 g/mol. Its IUPAC name is methyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate
PubChem CID129015457
Molecular FormulaC16H12N4O6
Molecular Weight356.29 g/mol
Exact Mass356.08
IUPAC Namemethyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(-c2ccnc(NOc3ccccc3[N+](=O)[O-])c2)n1
InChIInChI=1S/C16H12N4O6/c1-24-16(21)11-9-25-15(18-11)10-6-7-17-14(8-10)19-26-13-5-3-2-4-12(13)20(22)23/h2-9H,1H3,(H,17,19)
InChIKeyPUOPIZXIZLOAGU-UHFFFAOYSA-N
XLogP2.84
TPSA129.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-thiazole-4-carboxylate
CID 129015459
methyl 2-(3-aminophenyl)-1,3-oxazole-4-carboxylate
CID 16731543
methyl 5-(2-nitrophenoxy)pyridine-2-carboxylate
CID 171322995
N-[4-(2-nitrophenyl)-2-pyridinyl]acetamide
CID 167981545
2-O-methyl 6-O-(2-methyl-3-nitrophenyl) pyridine-2,6-dicarboxylate
CID 56796753
methyl 2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate
CID 143824946
methyl 4-(3-fluoro-4-nitrophenoxy)pyridine-2-carboxylate
CID 23153479
methyl 2-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-1,3-oxazole-4-carboxylate
CID 88958839
2-[2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid
CID 146599020
methyl 6-(2-iodophenoxy)-5-nitropyridine-2-carboxylate
CID 114403235
methyl 4-(4-phenylphenyl)pyridine-2-carboxylate
CID 70853401
2-[2-[5-(2-aminophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;1-fluoro-2-nitrobenzene;methyl 2-(2-chloro-1-hydroxypyridin-1-ium-4-yl)-1,3-oxazole-4-carboxylate;methyl 2-(2-chloro-4-pyridinyl)-1,3-oxazole-4-carboxylate;bis(methyl 2-[1-hydroxy-2-(5-hydroxypentoxy)pyridin-1-ium-4-yl]-1,3-oxazole-4-carboxylate);methyl 2-[2-(5-hydroxypentoxy)-4-pyridinyl]-1,3-oxazole-4-carboxylate;2-[2-[5-(2-nitrophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;pentane-1,5-diol;3,14,20-trioxa-7,22,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one
CID 158012194

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate (CID 129015457) is methyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(-c2ccnc(NOc3ccccc3[N+](=O)[O-])c2)n1.
What is the InChIKey of methyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
The InChIKey is PUOPIZXIZLOAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O6/c1-24-16(21)11-9-25-15(18-11)10-6-7-17-14(8-10)19-26-13-5-3-2-4-12(13)20(22)23/h2-9H,1H3,(H,17,19).
What are the key properties of methyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate?
methyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate has a molecular weight of 356.29 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 129015457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).