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

C12H10N2O5 — CID 44542997

IUPACethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1ocnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N2O5/c1-2-18-12(15)11-10(13-7-19-11)8-3-5-9(6-4-8)14(16)17/h3-7H,2H2,1H3
InChIKeyBATOAWGZWCUJCY-UHFFFAOYSA-N
MW262.22 g/mol
LogP2.43
Rot. Bonds4

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

ethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate (PubChem CID 44542997) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is ethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate
PubChem CID44542997
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Nameethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1ocnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N2O5/c1-2-18-12(15)11-10(13-7-19-11)8-3-5-9(6-4-8)14(16)17/h3-7H,2H2,1H3
InChIKeyBATOAWGZWCUJCY-UHFFFAOYSA-N
XLogP2.43
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 52.43
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-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 102360140
ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 626447
diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate
CID 164671795
ethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate
CID 12553631
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
ethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate
CID 66598806
ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
CID 134096704
ethyl 3-(4-methylsulfonylphenyl)-4-nitro-1,2-oxazole-5-carboxylate
CID 57496378
ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate
CID 23118573
ethyl 2,5-bis(4-nitrophenyl)furan-3-carboxylate
CID 44632724
ethyl 5-methyl-2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526178
ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
CID 45157067

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate (CID 44542997) is ethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate is CCOC(=O)c1ocnc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate?
The InChIKey is BATOAWGZWCUJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c1-2-18-12(15)11-10(13-7-19-11)8-3-5-9(6-4-8)14(16)17/h3-7H,2H2,1H3.
What are the key properties of ethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate?
ethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate has a molecular weight of 262.22 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 44542997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).