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

C13H12N2O5 — CID 67352122

IUPACethyl 3-(3-methyl-4-nitrophenyl)-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc([N+](=O)[O-])c(C)c2)no1
InChIInChI=1S/C13H12N2O5/c1-3-19-13(16)12-7-10(14-20-12)9-4-5-11(15(17)18)8(2)6-9/h4-7H,3H2,1-2H3
InChIKeyLZUUEGRGYAETNY-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.73
Rot. Bonds4

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

ethyl 3-(3-methyl-4-nitrophenyl)-1,2-oxazole-5-carboxylate (PubChem CID 67352122) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 3-(3-methyl-4-nitrophenyl)-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-methyl-4-nitrophenyl)-1,2-oxazole-5-carboxylate
PubChem CID67352122
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Nameethyl 3-(3-methyl-4-nitrophenyl)-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc([N+](=O)[O-])c(C)c2)no1
InChIInChI=1S/C13H12N2O5/c1-3-19-13(16)12-7-10(14-20-12)9-4-5-11(15(17)18)8(2)6-9/h4-7H,3H2,1-2H3
InChIKeyLZUUEGRGYAETNY-UHFFFAOYSA-N
XLogP2.73
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
ethyl 3-(4-amino-3-methylphenyl)-1,2-oxazole-5-carboxylate
CID 67353967
ethyl 2-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 53407355
ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate
CID 139453528
ethyl 5-(3-methyl-4-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 75360689
4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2-oxazol-3-amine
CID 66198636
ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
CID 95911134
methyl 3-(4-methylphenyl)-1,2-oxazole-5-carboxylate
CID 776547
ethyl 3-(1,3-thiazol-4-yl)-1,2-oxazole-5-carboxylate
CID 24976169
ethyl 3-(3-methyl-4-nitrophenyl)propanoate
CID 174727646
5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2-oxazol-3-amine
CID 66200462
ethyl 3-[4-(cyclohexylcarbamoylamino)phenyl]-1,2-oxazole-5-carboxylate
CID 67354653

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methyl-4-nitrophenyl)-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-(3-methyl-4-nitrophenyl)-1,2-oxazole-5-carboxylate (CID 67352122) is ethyl 3-(3-methyl-4-nitrophenyl)-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3-methyl-4-nitrophenyl)-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-(3-methyl-4-nitrophenyl)-1,2-oxazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])c(C)c2)no1.
What is the InChIKey of ethyl 3-(3-methyl-4-nitrophenyl)-1,2-oxazole-5-carboxylate?
The InChIKey is LZUUEGRGYAETNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-3-19-13(16)12-7-10(14-20-12)9-4-5-11(15(17)18)8(2)6-9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-(3-methyl-4-nitrophenyl)-1,2-oxazole-5-carboxylate?
ethyl 3-(3-methyl-4-nitrophenyl)-1,2-oxazole-5-carboxylate has a molecular weight of 276.25 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methyl-4-nitrophenyl)-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 67352122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).