[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C17H12N2O8 — CID 8561749

IUPAC[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(OCc1cc(-c2ccco2)on1)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C17H12N2O8/c20-17(26-9-10-6-16(27-18-10)13-2-1-3-23-13)11-7-14-15(25-5-4-24-14)8-12(11)19(21)22/h1-3,6-8H,4-5,9H2
InChIKeyZKVJHCHJCRPIPR-UHFFFAOYSA-N
MW372.29 g/mol
LogP2.97
Rot. Bonds5

About [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 8561749) has the molecular formula C17H12N2O8 and a molecular weight of 372.29 g/mol. Its IUPAC name is [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID8561749
Molecular FormulaC17H12N2O8
Molecular Weight372.29 g/mol
Exact Mass372.06
IUPAC Name[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(OCc1cc(-c2ccco2)on1)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C17H12N2O8/c20-17(26-9-10-6-16(27-18-10)13-2-1-3-23-13)11-7-14-15(25-5-4-24-14)8-12(11)19(21)22/h1-3,6-8H,4-5,9H2
InChIKeyZKVJHCHJCRPIPR-UHFFFAOYSA-N
XLogP2.97
TPSA127.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate with MolForge

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Related Compounds

[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125316
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 39818171
(4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523324
(3-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523537
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2H-chromene-3-carboxylate
CID 8749200
(3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 18192272
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 4-benzoylbenzoate
CID 8808452
(4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523511
(5-phenyl-1,2-oxazol-3-yl)methyl 5-chloro-2-nitrobenzoate
CID 9286228
(2-phenyl-1,3-oxazol-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194096
ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 58363677
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2-[(2-phenylacetyl)amino]benzoate
CID 8809666

Frequently Asked Questions

What is the IUPAC name of [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 8561749) is [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is O=C(OCc1cc(-c2ccco2)on1)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is ZKVJHCHJCRPIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O8/c20-17(26-9-10-6-16(27-18-10)13-2-1-3-23-13)11-7-14-15(25-5-4-24-14)8-12(11)19(21)22/h1-3,6-8H,4-5,9H2.
What are the key properties of [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 372.29 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 8561749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).