ethyl 2-(5-nitro-2-pyridinyl)-5-oxo-3-phenylimino-1,2-oxazolidine-4-carboxylate

C17H14N4O6 — CID 134841845

IUPACethyl 2-(5-nitro-2-pyridinyl)-5-oxo-3-phenylimino-1,2-oxazolidine-4-carboxylate
SMILESCCOC(=O)C1C(=O)ON(c2ccc([N+](=O)[O-])cn2)/C1=N/c1ccccc1
InChIInChI=1S/C17H14N4O6/c1-2-26-16(22)14-15(19-11-6-4-3-5-7-11)20(27-17(14)23)13-9-8-12(10-18-13)21(24)25/h3-10,14H,2H2,1H3/b19-15+
InChIKeyLELCOKBSXAWEIE-XDJHFCHBSA-N
MW370.32 g/mol
LogP2.18
Rot. Bonds5

About ethyl 2-(5-nitro-2-pyridinyl)-5-oxo-3-phenylimino-1,2-oxazolidine-4-carboxylate

ethyl 2-(5-nitro-2-pyridinyl)-5-oxo-3-phenylimino-1,2-oxazolidine-4-carboxylate (PubChem CID 134841845) has the molecular formula C17H14N4O6 and a molecular weight of 370.32 g/mol. Its IUPAC name is ethyl 2-(5-nitro-2-pyridinyl)-5-oxo-3-phenylimino-1,2-oxazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-nitro-2-pyridinyl)-5-oxo-3-phenylimino-1,2-oxazolidine-4-carboxylate
PubChem CID134841845
Molecular FormulaC17H14N4O6
Molecular Weight370.32 g/mol
Exact Mass370.09
IUPAC Nameethyl 2-(5-nitro-2-pyridinyl)-5-oxo-3-phenylimino-1,2-oxazolidine-4-carboxylate
SMILESCCOC(=O)C1C(=O)ON(c2ccc([N+](=O)[O-])cn2)/C1=N/c1ccccc1
InChIInChI=1S/C17H14N4O6/c1-2-26-16(22)14-15(19-11-6-4-3-5-7-11)20(27-17(14)23)13-9-8-12(10-18-13)21(24)25/h3-10,14H,2H2,1H3/b19-15+
InChIKeyLELCOKBSXAWEIE-XDJHFCHBSA-N
XLogP2.18
TPSA124.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 115539350
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ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
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ethyl 2-oxo-3H-1-benzofuran-3-carboxylate
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2-ethyl-1-(5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
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CID 168694771

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-nitro-2-pyridinyl)-5-oxo-3-phenylimino-1,2-oxazolidine-4-carboxylate?
The IUPAC name of ethyl 2-(5-nitro-2-pyridinyl)-5-oxo-3-phenylimino-1,2-oxazolidine-4-carboxylate (CID 134841845) is ethyl 2-(5-nitro-2-pyridinyl)-5-oxo-3-phenylimino-1,2-oxazolidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(5-nitro-2-pyridinyl)-5-oxo-3-phenylimino-1,2-oxazolidine-4-carboxylate?
The canonical SMILES for ethyl 2-(5-nitro-2-pyridinyl)-5-oxo-3-phenylimino-1,2-oxazolidine-4-carboxylate is CCOC(=O)C1C(=O)ON(c2ccc([N+](=O)[O-])cn2)/C1=N/c1ccccc1.
What is the InChIKey of ethyl 2-(5-nitro-2-pyridinyl)-5-oxo-3-phenylimino-1,2-oxazolidine-4-carboxylate?
The InChIKey is LELCOKBSXAWEIE-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H14N4O6/c1-2-26-16(22)14-15(19-11-6-4-3-5-7-11)20(27-17(14)23)13-9-8-12(10-18-13)21(24)25/h3-10,14H,2H2,1H3/b19-15+.
What are the key properties of ethyl 2-(5-nitro-2-pyridinyl)-5-oxo-3-phenylimino-1,2-oxazolidine-4-carboxylate?
ethyl 2-(5-nitro-2-pyridinyl)-5-oxo-3-phenylimino-1,2-oxazolidine-4-carboxylate has a molecular weight of 370.32 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-nitro-2-pyridinyl)-5-oxo-3-phenylimino-1,2-oxazolidine-4-carboxylate is sourced from PubChem (CID 134841845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).