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

C13H12N2O5 — CID 153385827

IUPACethyl 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(C)nc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O5/c1-3-19-13(16)12-11(14-8(2)20-12)9-6-4-5-7-10(9)15(17)18/h4-7H,3H2,1-2H3
InChIKeyKDWXPEUOAXPOBI-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.73
Rot. Bonds4

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

ethyl 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate (PubChem CID 153385827) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate
PubChem CID153385827
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Nameethyl 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(C)nc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O5/c1-3-19-13(16)12-11(14-8(2)20-12)9-6-4-5-7-10(9)15(17)18/h4-7H,3H2,1-2H3
InChIKeyKDWXPEUOAXPOBI-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

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CID 112619292
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ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate
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ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
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ethyl 3-nitro-1-benzofuran-2-carboxylate
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ethyl 2-methyl-3-nitrobenzoate
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CID 1347194

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate (CID 153385827) is ethyl 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate is CCOC(=O)c1oc(C)nc1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate?
The InChIKey is KDWXPEUOAXPOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-3-19-13(16)12-11(14-8(2)20-12)9-6-4-5-7-10(9)15(17)18/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate?
ethyl 2-methyl-4-(2-nitrophenyl)-1,3-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 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 153385827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).