4-[2,3-dibromo-3-(4-bromophenyl)propanoyl]-3-phenyloxadiazol-3-ium-5-olate

C17H11Br3N2O3 — CID 16755906

IUPAC4-[2,3-dibromo-3-(4-bromophenyl)propanoyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESO=C(c1c([O-])on[n+]1-c1ccccc1)C(Br)C(Br)c1ccc(Br)cc1
InChIInChI=1S/C17H11Br3N2O3/c18-11-8-6-10(7-9-11)13(19)14(20)16(23)15-17(24)25-21-22(15)12-4-2-1-3-5-12/h1-9,13-14H
InChIKeyQQUSTKMNPZPFGZ-UHFFFAOYSA-N
MW531.00 g/mol
LogP3.87
Rot. Bonds5

About 4-[2,3-dibromo-3-(4-bromophenyl)propanoyl]-3-phenyloxadiazol-3-ium-5-olate

4-[2,3-dibromo-3-(4-bromophenyl)propanoyl]-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 16755906) has the molecular formula C17H11Br3N2O3 and a molecular weight of 531.00 g/mol. Its IUPAC name is 4-[2,3-dibromo-3-(4-bromophenyl)propanoyl]-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[2,3-dibromo-3-(4-bromophenyl)propanoyl]-3-phenyloxadiazol-3-ium-5-olate
PubChem CID16755906
Molecular FormulaC17H11Br3N2O3
Molecular Weight531.00 g/mol
Exact Mass527.83
IUPAC Name4-[2,3-dibromo-3-(4-bromophenyl)propanoyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESO=C(c1c([O-])on[n+]1-c1ccccc1)C(Br)C(Br)c1ccc(Br)cc1
InChIInChI=1S/C17H11Br3N2O3/c18-11-8-6-10(7-9-11)13(19)14(20)16(23)15-17(24)25-21-22(15)12-4-2-1-3-5-12/h1-9,13-14H
InChIKeyQQUSTKMNPZPFGZ-UHFFFAOYSA-N
XLogP3.87
TPSA70.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.00
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(N-acetyloxy-C-methylcarbonimidoyl)-3-phenyloxadiazol-3-ium-5-olate
CID 131885870
3-(4-bromo-2-methylphenyl)-4-formyloxadiazol-3-ium-5-olate
CID 172636096
2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 11974529
4-(4-methylphenyl)-3-phenyloxadiazol-3-ium-5-olate
CID 12519713
3-(2-acetylphenyl)-4-bromooxadiazol-3-ium-5-olate
CID 11832904
(2R,3S)-2,3-dibromo-1-(3,4-dichlorophenyl)-3-phenylpropan-1-one
CID 98068965
4-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53292525
4-[[methyl(naphthalene-2-carbonyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53289847
2,3-dibromo-1-(4-bromo-2-methoxyphenyl)-3-(4-bromophenyl)propan-1-one
CID 171366397
2,3-dibromo-3-(4-fluorophenyl)propanoic acid
CID 122714820
2,3-dibromo-3-(4-bromophenyl)-1-[5-[(3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-yl]propan-1-one
CID 44551937
1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione
CID 134852094

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dibromo-3-(4-bromophenyl)propanoyl]-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2,3-dibromo-3-(4-bromophenyl)propanoyl]-3-phenyloxadiazol-3-ium-5-olate (CID 16755906) is 4-[2,3-dibromo-3-(4-bromophenyl)propanoyl]-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2,3-dibromo-3-(4-bromophenyl)propanoyl]-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2,3-dibromo-3-(4-bromophenyl)propanoyl]-3-phenyloxadiazol-3-ium-5-olate is O=C(c1c([O-])on[n+]1-c1ccccc1)C(Br)C(Br)c1ccc(Br)cc1.
What is the InChIKey of 4-[2,3-dibromo-3-(4-bromophenyl)propanoyl]-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is QQUSTKMNPZPFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br3N2O3/c18-11-8-6-10(7-9-11)13(19)14(20)16(23)15-17(24)25-21-22(15)12-4-2-1-3-5-12/h1-9,13-14H.
What are the key properties of 4-[2,3-dibromo-3-(4-bromophenyl)propanoyl]-3-phenyloxadiazol-3-ium-5-olate?
4-[2,3-dibromo-3-(4-bromophenyl)propanoyl]-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 531.00 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dibromo-3-(4-bromophenyl)propanoyl]-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 16755906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).