ethyl 5-ethoxycarbonyloxy-4-hydroxy-3-nitro-2-(1,2-oxazole-5-carbonyl)benzoate

C16H14N2O10 — CID 58345496

IUPACethyl 5-ethoxycarbonyloxy-4-hydroxy-3-nitro-2-(1,2-oxazole-5-carbonyl)benzoate
SMILESCCOC(=O)Oc1cc(C(=O)OCC)c(C(=O)c2ccno2)c([N+](=O)[O-])c1O
InChIInChI=1S/C16H14N2O10/c1-3-25-15(21)8-7-10(27-16(22)26-4-2)14(20)12(18(23)24)11(8)13(19)9-5-6-17-28-9/h5-7,20H,3-4H2,1-2H3
InChIKeyZTPKGRCLAKVSIO-UHFFFAOYSA-N
MW394.29 g/mol
LogP2.23
Rot. Bonds7

About ethyl 5-ethoxycarbonyloxy-4-hydroxy-3-nitro-2-(1,2-oxazole-5-carbonyl)benzoate

ethyl 5-ethoxycarbonyloxy-4-hydroxy-3-nitro-2-(1,2-oxazole-5-carbonyl)benzoate (PubChem CID 58345496) has the molecular formula C16H14N2O10 and a molecular weight of 394.29 g/mol. Its IUPAC name is ethyl 5-ethoxycarbonyloxy-4-hydroxy-3-nitro-2-(1,2-oxazole-5-carbonyl)benzoate.

Molecular Properties

Compound Nameethyl 5-ethoxycarbonyloxy-4-hydroxy-3-nitro-2-(1,2-oxazole-5-carbonyl)benzoate
PubChem CID58345496
Molecular FormulaC16H14N2O10
Molecular Weight394.29 g/mol
Exact Mass394.06
IUPAC Nameethyl 5-ethoxycarbonyloxy-4-hydroxy-3-nitro-2-(1,2-oxazole-5-carbonyl)benzoate
SMILESCCOC(=O)Oc1cc(C(=O)OCC)c(C(=O)c2ccno2)c([N+](=O)[O-])c1O
InChIInChI=1S/C16H14N2O10/c1-3-25-15(21)8-7-10(27-16(22)26-4-2)14(20)12(18(23)24)11(8)13(19)9-5-6-17-28-9/h5-7,20H,3-4H2,1-2H3
InChIKeyZTPKGRCLAKVSIO-UHFFFAOYSA-N
XLogP2.23
TPSA168.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-hydroxy-5-methoxy-2-(1,2-oxazole-5-carbonyl)benzoate
CID 58345538
ethyl 4,5-dihydroxy-3-nitro-2-(1,3-thiazole-2-carbonyl)benzoate
CID 135911664
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133096663
ethyl 5-bromo-4-hydroxy-3-nitro-2-(trifluoromethyl)benzoate
CID 142396704
ethyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 134633551
ethyl 3-hydroxy-4-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134680855
ethyl 2-amino-5-(difluoromethoxy)-4-nitrobenzoate
CID 171011782
ethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate
CID 171011642
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
ethyl 2-(difluoromethyl)-6-methyl-3-nitropyridine-4-carboxylate
CID 133099188

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxycarbonyloxy-4-hydroxy-3-nitro-2-(1,2-oxazole-5-carbonyl)benzoate?
The IUPAC name of ethyl 5-ethoxycarbonyloxy-4-hydroxy-3-nitro-2-(1,2-oxazole-5-carbonyl)benzoate (CID 58345496) is ethyl 5-ethoxycarbonyloxy-4-hydroxy-3-nitro-2-(1,2-oxazole-5-carbonyl)benzoate.
What is the SMILES notation for ethyl 5-ethoxycarbonyloxy-4-hydroxy-3-nitro-2-(1,2-oxazole-5-carbonyl)benzoate?
The canonical SMILES for ethyl 5-ethoxycarbonyloxy-4-hydroxy-3-nitro-2-(1,2-oxazole-5-carbonyl)benzoate is CCOC(=O)Oc1cc(C(=O)OCC)c(C(=O)c2ccno2)c([N+](=O)[O-])c1O.
What is the InChIKey of ethyl 5-ethoxycarbonyloxy-4-hydroxy-3-nitro-2-(1,2-oxazole-5-carbonyl)benzoate?
The InChIKey is ZTPKGRCLAKVSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O10/c1-3-25-15(21)8-7-10(27-16(22)26-4-2)14(20)12(18(23)24)11(8)13(19)9-5-6-17-28-9/h5-7,20H,3-4H2,1-2H3.
What are the key properties of ethyl 5-ethoxycarbonyloxy-4-hydroxy-3-nitro-2-(1,2-oxazole-5-carbonyl)benzoate?
ethyl 5-ethoxycarbonyloxy-4-hydroxy-3-nitro-2-(1,2-oxazole-5-carbonyl)benzoate has a molecular weight of 394.29 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxycarbonyloxy-4-hydroxy-3-nitro-2-(1,2-oxazole-5-carbonyl)benzoate is sourced from PubChem (CID 58345496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).