[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrofuran-2-carboxylate

C12H7N3O7 — CID 9454803

IUPAC[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrofuran-2-carboxylate
SMILESO=C(OCc1nnc(-c2ccco2)o1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H7N3O7/c16-12(8-3-4-10(21-8)15(17)18)20-6-9-13-14-11(22-9)7-2-1-5-19-7/h1-5H,6H2
InChIKeyKXWWKRGNAHDEAT-UHFFFAOYSA-N
MW305.20 g/mol
LogP2.19
Rot. Bonds5

About [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrofuran-2-carboxylate

[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrofuran-2-carboxylate (PubChem CID 9454803) has the molecular formula C12H7N3O7 and a molecular weight of 305.20 g/mol. Its IUPAC name is [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrofuran-2-carboxylate
PubChem CID9454803
Molecular FormulaC12H7N3O7
Molecular Weight305.20 g/mol
Exact Mass305.03
IUPAC Name[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrofuran-2-carboxylate
SMILESO=C(OCc1nnc(-c2ccco2)o1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H7N3O7/c16-12(8-3-4-10(21-8)15(17)18)20-6-9-13-14-11(22-9)7-2-1-5-19-7/h1-5H,6H2
InChIKeyKXWWKRGNAHDEAT-UHFFFAOYSA-N
XLogP2.19
TPSA134.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 52.19
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'}

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Related Compounds

[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-bromofuran-2-carboxylate
CID 8014045
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-hydroxybenzoate
CID 7797636
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(2-nitrophenyl)acetate
CID 8765731
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl thiophene-2-carboxylate
CID 8630987
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl furan-2-carboxylate
CID 2081182
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 7838320
(5-phenyl-1,3-oxazol-2-yl)methyl 5-nitrofuran-2-carboxylate
CID 9454937
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-ethylphenoxy)acetate
CID 9272371
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-phenylpropanoate
CID 7958020
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)propanoate
CID 8552674
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-phenoxybenzoate
CID 7985148
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-[(2-phenylacetyl)amino]acetate
CID 8523315

Frequently Asked Questions

What is the IUPAC name of [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrofuran-2-carboxylate?
The IUPAC name of [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrofuran-2-carboxylate (CID 9454803) is [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrofuran-2-carboxylate?
The canonical SMILES for [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrofuran-2-carboxylate is O=C(OCc1nnc(-c2ccco2)o1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrofuran-2-carboxylate?
The InChIKey is KXWWKRGNAHDEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O7/c16-12(8-3-4-10(21-8)15(17)18)20-6-9-13-14-11(22-9)7-2-1-5-19-7/h1-5H,6H2.
What are the key properties of [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrofuran-2-carboxylate?
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrofuran-2-carboxylate has a molecular weight of 305.20 g/mol, XLogP of 2.19, 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)-1,3,4-oxadiazol-2-yl]methyl 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 9454803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).