ethyl 4-nitro-3-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxylate

C11H14N2O6 — CID 46942076

IUPACethyl 4-nitro-3-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1onc(CC2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6/c1-2-17-11(14)10-9(13(15)16)8(12-19-10)6-7-4-3-5-18-7/h7H,2-6H2,1H3
InChIKeyVLPRAWRVHGHIOX-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.48
Rot. Bonds5

About ethyl 4-nitro-3-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxylate

ethyl 4-nitro-3-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxylate (PubChem CID 46942076) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is ethyl 4-nitro-3-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-nitro-3-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxylate
PubChem CID46942076
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Nameethyl 4-nitro-3-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1onc(CC2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6/c1-2-17-11(14)10-9(13(15)16)8(12-19-10)6-7-4-3-5-18-7/h7H,2-6H2,1H3
InChIKeyVLPRAWRVHGHIOX-UHFFFAOYSA-N
XLogP1.48
TPSA104.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.48
H-Bond Donors ≤ 50
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

ethyl 3-(4-methylsulfonylphenyl)-4-nitro-1,2-oxazole-5-carboxylate
CID 57496378
ethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate
CID 66598806
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
N-ethyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine
CID 80859792
[(2R)-oxolan-2-yl]methyl propanoate
CID 36691172
4-chloro-2-methyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidine
CID 130268236
ethyl (2R)-4-oxo-2-[[(2S)-oxolan-2-yl]methyl]butanoate
CID 135077669
1,3-dimethyl-4-nitro-N-(oxolan-2-ylmethyl)pyrazol-5-amine
CID 43554263
ethyl 1-methyl-5-[[(2S)-oxolan-2-yl]methoxymethyl]pyrazole-4-carboxylate
CID 124573694
ethyl 4-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 23481646
ethyl 2-[[(2R)-oxolan-2-yl]methoxy]acetate
CID 28940137
ethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate
CID 103109155

Frequently Asked Questions

What is the IUPAC name of ethyl 4-nitro-3-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 4-nitro-3-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxylate (CID 46942076) is ethyl 4-nitro-3-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 4-nitro-3-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 4-nitro-3-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxylate is CCOC(=O)c1onc(CC2CCCO2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 4-nitro-3-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxylate?
The InChIKey is VLPRAWRVHGHIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-2-17-11(14)10-9(13(15)16)8(12-19-10)6-7-4-3-5-18-7/h7H,2-6H2,1H3.
What are the key properties of ethyl 4-nitro-3-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxylate?
ethyl 4-nitro-3-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxylate has a molecular weight of 270.24 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-nitro-3-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 46942076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).