[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C16H10BrN3O6 — CID 6212241

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)o1)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C16H10BrN3O6/c17-13-7-5-12(25-13)6-8-15(21)24-9-14-18-19-16(26-14)10-1-3-11(4-2-10)20(22)23/h1-8H,9H2/b8-6+
InChIKeyNVFPUTNVFZMVLP-SOFGYWHQSA-N
MW420.18 g/mol
LogP3.76
Rot. Bonds6

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 6212241) has the molecular formula C16H10BrN3O6 and a molecular weight of 420.18 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID6212241
Molecular FormulaC16H10BrN3O6
Molecular Weight420.18 g/mol
Exact Mass418.98
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)o1)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C16H10BrN3O6/c17-13-7-5-12(25-13)6-8-15(21)24-9-14-18-19-16(26-14)10-1-3-11(4-2-10)20(22)23/h1-8H,9H2/b8-6+
InChIKeyNVFPUTNVFZMVLP-SOFGYWHQSA-N
XLogP3.76
TPSA121.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.18
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 35790013
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 7860648
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6212771
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8605627
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 35779247
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 4855681
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7621859
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 27748297
(3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3886204
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5111072
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-formylbenzoate
CID 7669153
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate
CID 2469443

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 6212241) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is O=C(/C=C/c1ccc(Br)o1)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is NVFPUTNVFZMVLP-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H10BrN3O6/c17-13-7-5-12(25-13)6-8-15(21)24-9-14-18-19-16(26-14)10-1-3-11(4-2-10)20(22)23/h1-8H,9H2/b8-6+.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 420.18 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 6212241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).