CID 160937538

C10H6B2BrFN5O5- — CID 160937538

IUPAC—
SMILESO=c1onc(-c2nonc2[N+](=O)[O-])n1-c1ccc(F)c(Br)c1.[B][BH3-]
InChIInChI=1S/C10H3BrFN5O5.B2H3/c11-5-3-4(1-2-6(5)12)16-8(14-21-10(16)18)7-9(17(19)20)15-22-13-7;1-2/h1-3H;1H3/q;-1
InChIKeyAMNNMHGOYNKHAM-UHFFFAOYSA-N
MW396.71 g/mol
LogP0.12
Rot. Bonds3

About CID 160937538

CID 160937538 (PubChem CID 160937538) has the molecular formula C10H6B2BrFN5O5- and a molecular weight of 396.71 g/mol.

Molecular Properties

Compound NameCID 160937538
PubChem CID160937538
Molecular FormulaC10H6B2BrFN5O5-
Molecular Weight396.71 g/mol
Exact Mass395.97
IUPAC Name—
SMILESO=c1onc(-c2nonc2[N+](=O)[O-])n1-c1ccc(F)c(Br)c1.[B][BH3-]
InChIInChI=1S/C10H3BrFN5O5.B2H3/c11-5-3-4(1-2-6(5)12)16-8(14-21-10(16)18)7-9(17(19)20)15-22-13-7;1-2/h1-3H;1H3/q;-1
InChIKeyAMNNMHGOYNKHAM-UHFFFAOYSA-N
XLogP0.12
TPSA130.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.71
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;ethane
CID 145385747
4-(3-chloro-4-fluorophenyl)-3-(4-nitro-1,2,5-thiadiazol-3-yl)-1,2,4-oxadiazol-5-one
CID 139461492
3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;methanamine
CID 142341882
4-(3-bromo-4-fluorophenyl)-3-[4-[2-[diamino(methyl)-λ4-sulfanyl]ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 142330567
N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-methylamino]ethyl]methanesulfinamide;ethane
CID 142330575
N'-(3-bromo-4-fluorophenyl)-4-(butoxyamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-[4-(butoxyamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;O-butylhydroxylamine;iodide
CID 160708963
4-(3-bromo-4-fluorophenyl)-3-[4-(4-hydroxybutoxyamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 156664150
2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]guanidine
CID 146427741
4-(3-bromo-4-fluorophenyl)-3-[4-(2-thiomorpholin-4-ylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 134454265
3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-N-ethylpropane-1-sulfonamide
CID 139381464
4-(3-bromo-4-fluorophenyl)-3-[4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 155237961
N-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl]methanesulfonamide
CID 59148391

Frequently Asked Questions

What is the IUPAC name of CID 160937538?
The IUPAC name of CID 160937538 (CID 160937538) is not available.
What is the SMILES notation for CID 160937538?
The canonical SMILES for CID 160937538 is O=c1onc(-c2nonc2[N+](=O)[O-])n1-c1ccc(F)c(Br)c1.[B][BH3-].
What is the InChIKey of CID 160937538?
The InChIKey is AMNNMHGOYNKHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3BrFN5O5.B2H3/c11-5-3-4(1-2-6(5)12)16-8(14-21-10(16)18)7-9(17(19)20)15-22-13-7;1-2/h1-3H;1H3/q;-1.
What are the key properties of CID 160937538?
CID 160937538 has a molecular weight of 396.71 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160937538 is sourced from PubChem (CID 160937538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).