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

C12H12N2O5 — CID 15501175

IUPACethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1N=COC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O5/c1-2-18-12(15)10-11(19-7-13-10)8-3-5-9(6-4-8)14(16)17/h3-7,10-11H,2H2,1H3
InChIKeyYQXIGFHFDLPEIL-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.63
Rot. Bonds4

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

ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 15501175) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID15501175
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Nameethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1N=COC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O5/c1-2-18-12(15)10-11(19-7-13-10)8-3-5-9(6-4-8)14(16)17/h3-7,10-11H,2H2,1H3
InChIKeyYQXIGFHFDLPEIL-UHFFFAOYSA-N
XLogP1.63
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.63
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 (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 23239554
ethyl (2R,4R,5S)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 102093716
ethyl 5-(4-chloro-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66206732
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
ethyl 5-(4-nitrophenyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate
CID 71369510
ethyl (4S,5R)-5-(5-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 124603781
2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate
CID 10738472
diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 1376731
ethyl (E)-3-methyl-5-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]pent-2-enoate
CID 46188100
ethyl (1R,6S,7R,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)bicyclo[4.2.0]octa-2,4-diene-7-carboxylate
CID 101207472
diethyl (2R,6S)-2-(4-nitrophenyl)-4-phenyl-3,6-dihydro-2H-1,3-oxazine-5,6-dicarboxylate
CID 11091216
2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane
CID 23416862

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 15501175) is ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is CCOC(=O)C1N=COC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is YQXIGFHFDLPEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-2-18-12(15)10-11(19-7-13-10)8-3-5-9(6-4-8)14(16)17/h3-7,10-11H,2H2,1H3.
What are the key properties of ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 264.24 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 15501175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).