2'-(4-bromophenyl)spiro[2,3-dihydrochromene-4,5'-4H-1,2,4-triazol-2-ium]-3'-one tetrafluoroborate

C16H13BBrF4N3O2 — CID 11236176

IUPAC2'-(4-bromophenyl)spiro[2,3-dihydrochromene-4,5'-4H-1,2,4-triazol-2-ium]-3'-one tetrafluoroborate
SMILESF[B-](F)(F)F.O=C1NC2(CCOc3ccccc32)N=[N+]1c1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3O2.BF4/c17-11-5-7-12(8-6-11)20-15(21)18-16(19-20)9-10-22-14-4-2-1-3-13(14)16;2-1(3,4)5/h1-8H,9-10H2;/q;-1/p+1
InChIKeyOMYNDGJMIUWYJA-UHFFFAOYSA-O
MW446.01 g/mol
LogP5.20
Rot. Bonds1

About 2'-(4-bromophenyl)spiro[2,3-dihydrochromene-4,5'-4H-1,2,4-triazol-2-ium]-3'-one tetrafluoroborate

2'-(4-bromophenyl)spiro[2,3-dihydrochromene-4,5'-4H-1,2,4-triazol-2-ium]-3'-one tetrafluoroborate (PubChem CID 11236176) has the molecular formula C16H13BBrF4N3O2 and a molecular weight of 446.01 g/mol. Its IUPAC name is 2'-(4-bromophenyl)spiro[2,3-dihydrochromene-4,5'-4H-1,2,4-triazol-2-ium]-3'-one tetrafluoroborate.

Molecular Properties

Compound Name2'-(4-bromophenyl)spiro[2,3-dihydrochromene-4,5'-4H-1,2,4-triazol-2-ium]-3'-one tetrafluoroborate
PubChem CID11236176
Molecular FormulaC16H13BBrF4N3O2
Molecular Weight446.01 g/mol
Exact Mass445.02
IUPAC Name2'-(4-bromophenyl)spiro[2,3-dihydrochromene-4,5'-4H-1,2,4-triazol-2-ium]-3'-one tetrafluoroborate
SMILESF[B-](F)(F)F.O=C1NC2(CCOc3ccccc32)N=[N+]1c1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3O2.BF4/c17-11-5-7-12(8-6-11)20-15(21)18-16(19-20)9-10-22-14-4-2-1-3-13(14)16;2-1(3,4)5/h1-8H,9-10H2;/q;-1/p+1
InChIKeyOMYNDGJMIUWYJA-UHFFFAOYSA-O
XLogP5.20
TPSA53.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.01
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2'-(4-bromophenyl)spiro[2,3-dihydrochromene-4,5'-4H-1,2,4-triazol-2-ium]-3'-one tetrafluoroborate?
The IUPAC name of 2'-(4-bromophenyl)spiro[2,3-dihydrochromene-4,5'-4H-1,2,4-triazol-2-ium]-3'-one tetrafluoroborate (CID 11236176) is 2'-(4-bromophenyl)spiro[2,3-dihydrochromene-4,5'-4H-1,2,4-triazol-2-ium]-3'-one tetrafluoroborate.
What is the SMILES notation for 2'-(4-bromophenyl)spiro[2,3-dihydrochromene-4,5'-4H-1,2,4-triazol-2-ium]-3'-one tetrafluoroborate?
The canonical SMILES for 2'-(4-bromophenyl)spiro[2,3-dihydrochromene-4,5'-4H-1,2,4-triazol-2-ium]-3'-one tetrafluoroborate is F[B-](F)(F)F.O=C1NC2(CCOc3ccccc32)N=[N+]1c1ccc(Br)cc1.
What is the InChIKey of 2'-(4-bromophenyl)spiro[2,3-dihydrochromene-4,5'-4H-1,2,4-triazol-2-ium]-3'-one tetrafluoroborate?
The InChIKey is OMYNDGJMIUWYJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H12BrN3O2.BF4/c17-11-5-7-12(8-6-11)20-15(21)18-16(19-20)9-10-22-14-4-2-1-3-13(14)16;2-1(3,4)5/h1-8H,9-10H2;/q;-1/p+1.
What are the key properties of 2'-(4-bromophenyl)spiro[2,3-dihydrochromene-4,5'-4H-1,2,4-triazol-2-ium]-3'-one tetrafluoroborate?
2'-(4-bromophenyl)spiro[2,3-dihydrochromene-4,5'-4H-1,2,4-triazol-2-ium]-3'-one tetrafluoroborate has a molecular weight of 446.01 g/mol, XLogP of 5.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4-bromophenyl)spiro[2,3-dihydrochromene-4,5'-4H-1,2,4-triazol-2-ium]-3'-one tetrafluoroborate is sourced from PubChem (CID 11236176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).