methyl 5-(4-hydroxy-3-nitrophenyl)-1,2-oxazole-3-carboxylate

C11H8N2O6 — CID 154791683

IUPACmethyl 5-(4-hydroxy-3-nitrophenyl)-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(O)c([N+](=O)[O-])c2)on1
InChIInChI=1S/C11H8N2O6/c1-18-11(15)7-5-10(19-12-7)6-2-3-9(14)8(4-6)13(16)17/h2-5,14H,1H3
InChIKeyYLMHBGZFDXRVIK-UHFFFAOYSA-N
MW264.19 g/mol
LogP1.74
Rot. Bonds3

About methyl 5-(4-hydroxy-3-nitrophenyl)-1,2-oxazole-3-carboxylate

methyl 5-(4-hydroxy-3-nitrophenyl)-1,2-oxazole-3-carboxylate (PubChem CID 154791683) has the molecular formula C11H8N2O6 and a molecular weight of 264.19 g/mol. Its IUPAC name is methyl 5-(4-hydroxy-3-nitrophenyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-hydroxy-3-nitrophenyl)-1,2-oxazole-3-carboxylate
PubChem CID154791683
Molecular FormulaC11H8N2O6
Molecular Weight264.19 g/mol
Exact Mass264.04
IUPAC Namemethyl 5-(4-hydroxy-3-nitrophenyl)-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(O)c([N+](=O)[O-])c2)on1
InChIInChI=1S/C11H8N2O6/c1-18-11(15)7-5-10(19-12-7)6-2-3-9(14)8(4-6)13(16)17/h2-5,14H,1H3
InChIKeyYLMHBGZFDXRVIK-UHFFFAOYSA-N
XLogP1.74
TPSA115.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 5-pyridin-4-yl-1,2-oxazole-3-carboxylate
CID 74891373
methyl 5-(4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylate
CID 82627852
methyl 5-(3,5-dimethylphenyl)-1,2-oxazole-3-carboxylate
CID 154791625
methyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate
CID 154791532
4-(furan-2-yl)-2-nitrophenol
CID 53221595
methyl 5-(4-ethoxycarbonylphenyl)-1,2-oxazole-3-carboxylate
CID 86222844
ethyl 5-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-1,2-oxazole-3-carboxylate
CID 44546988
methyl 5-(4-butylphenyl)-1,2-oxazole-3-carboxylate
CID 154791681
4-(4-amino-3-nitrophenyl)-2-nitrophenol
CID 91740397
methyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate
CID 137353790
ethane;2-nitro-4-phenylphenol
CID 142062484
[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol
CID 79017270

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-hydroxy-3-nitrophenyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of methyl 5-(4-hydroxy-3-nitrophenyl)-1,2-oxazole-3-carboxylate (CID 154791683) is methyl 5-(4-hydroxy-3-nitrophenyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-hydroxy-3-nitrophenyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for methyl 5-(4-hydroxy-3-nitrophenyl)-1,2-oxazole-3-carboxylate is COC(=O)c1cc(-c2ccc(O)c([N+](=O)[O-])c2)on1.
What is the InChIKey of methyl 5-(4-hydroxy-3-nitrophenyl)-1,2-oxazole-3-carboxylate?
The InChIKey is YLMHBGZFDXRVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O6/c1-18-11(15)7-5-10(19-12-7)6-2-3-9(14)8(4-6)13(16)17/h2-5,14H,1H3.
What are the key properties of methyl 5-(4-hydroxy-3-nitrophenyl)-1,2-oxazole-3-carboxylate?
methyl 5-(4-hydroxy-3-nitrophenyl)-1,2-oxazole-3-carboxylate has a molecular weight of 264.19 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-hydroxy-3-nitrophenyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 154791683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).