3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-(5-bromo-4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-one

C13H10BrFN8O3 — CID 90377551

IUPAC3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-(5-bromo-4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-one
SMILESCc1cc(F)c(Br)cc1-n1c(-c2nonc2NCCN=[N+]=[N-])noc1=O
InChIInChI=1S/C13H10BrFN8O3/c1-6-4-8(15)7(14)5-9(6)23-12(21-25-13(23)24)10-11(20-26-19-10)17-2-3-18-22-16/h4-5H,2-3H2,1H3,(H,17,20)
InChIKeyBKOLJAFNZCUUKY-UHFFFAOYSA-N
MW425.18 g/mol
LogP2.81
Rot. Bonds6

About 3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-(5-bromo-4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-one

3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-(5-bromo-4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-one (PubChem CID 90377551) has the molecular formula C13H10BrFN8O3 and a molecular weight of 425.18 g/mol. Its IUPAC name is 3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-(5-bromo-4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-(5-bromo-4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-one
PubChem CID90377551
Molecular FormulaC13H10BrFN8O3
Molecular Weight425.18 g/mol
Exact Mass424.00
IUPAC Name3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-(5-bromo-4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-one
SMILESCc1cc(F)c(Br)cc1-n1c(-c2nonc2NCCN=[N+]=[N-])noc1=O
InChIInChI=1S/C13H10BrFN8O3/c1-6-4-8(15)7(14)5-9(6)23-12(21-25-13(23)24)10-11(20-26-19-10)17-2-3-18-22-16/h4-5H,2-3H2,1H3,(H,17,20)
InChIKeyBKOLJAFNZCUUKY-UHFFFAOYSA-N
XLogP2.81
TPSA147.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.18
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-(5-bromo-4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-(5-bromo-4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-one (CID 90377551) is 3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-(5-bromo-4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-(5-bromo-4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-(5-bromo-4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-one is Cc1cc(F)c(Br)cc1-n1c(-c2nonc2NCCN=[N+]=[N-])noc1=O.
What is the InChIKey of 3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-(5-bromo-4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-one?
The InChIKey is BKOLJAFNZCUUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN8O3/c1-6-4-8(15)7(14)5-9(6)23-12(21-25-13(23)24)10-11(20-26-19-10)17-2-3-18-22-16/h4-5H,2-3H2,1H3,(H,17,20).
What are the key properties of 3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-(5-bromo-4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-one?
3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-(5-bromo-4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-one has a molecular weight of 425.18 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-(5-bromo-4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 90377551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).