2-amino-7'-bromospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;tribromoborane

C31H24BBr5N4O6 — CID 158686493

IUPAC2-amino-7'-bromospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;tribromoborane
SMILESBrB(Br)Br.COc1ccc2c(c1)C1(COC(N)=N1)c1cc(Br)ccc1O2.NC1=NC2(CO1)c1cc(O)ccc1Oc1ccc(Br)cc12
InChIInChI=1S/C16H13BrN2O3.C15H11BrN2O3.BBr3/c1-20-10-3-5-14-12(7-10)16(8-21-15(18)19-16)11-6-9(17)2-4-13(11)22-14;16-8-1-3-12-10(5-8)15(7-20-14(17)18-15)11-6-9(19)2-4-13(11)21-12;2-1(3)4/h2-7H,8H2,1H3,(H2,18,19);1-6,19H,7H2,(H2,17,18);
InChIKeyIFUNUDOMFKCDIQ-UHFFFAOYSA-N
MW958.89 g/mol
LogP8.16
Rot. Bonds1

About 2-amino-7'-bromospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;tribromoborane

2-amino-7'-bromospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;tribromoborane (PubChem CID 158686493) has the molecular formula C31H24BBr5N4O6 and a molecular weight of 958.89 g/mol. Its IUPAC name is 2-amino-7'-bromospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;tribromoborane.

Molecular Properties

Compound Name2-amino-7'-bromospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;tribromoborane
PubChem CID158686493
Molecular FormulaC31H24BBr5N4O6
Molecular Weight958.89 g/mol
Exact Mass953.77
IUPAC Name2-amino-7'-bromospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;tribromoborane
SMILESBrB(Br)Br.COc1ccc2c(c1)C1(COC(N)=N1)c1cc(Br)ccc1O2.NC1=NC2(CO1)c1cc(O)ccc1Oc1ccc(Br)cc12
InChIInChI=1S/C16H13BrN2O3.C15H11BrN2O3.BBr3/c1-20-10-3-5-14-12(7-10)16(8-21-15(18)19-16)11-6-9(17)2-4-13(11)22-14;16-8-1-3-12-10(5-8)15(7-20-14(17)18-15)11-6-9(19)2-4-13(11)21-12;2-1(3)4/h2-7H,8H2,1H3,(H2,18,19);1-6,19H,7H2,(H2,17,18);
InChIKeyIFUNUDOMFKCDIQ-UHFFFAOYSA-N
XLogP8.16
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.89
LogP ≤ 58.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(5R)-2'-bromo-7'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5R)-2'-bromo-7'-methoxyspiro[morpholine-5,9'-xanthene]-3-one;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 158855477
7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;6-chloropyridin-3-ol
CID 160671418
2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol
CID 58466141
2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 87503806
7'-bromo-2'-fluorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 67383035
(3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine
CID 141263164
2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid
CID 71492503
2'-bromo-8'-methoxy-2-methylspiro[5H-1,3-oxazole-4,11'-6H-benzo[c][1]benzoxepine]
CID 143958010
2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid
CID 87503805
(4S)-2'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 58466214
2-amino-2'-bromo-7'-hydroxy-3-methylspiro[imidazole-5,9'-xanthene]-4-one
CID 67459681
(4R)-2-amino-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-carbonitrile
CID 58466146

Frequently Asked Questions

What is the IUPAC name of 2-amino-7'-bromospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;tribromoborane?
The IUPAC name of 2-amino-7'-bromospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;tribromoborane (CID 158686493) is 2-amino-7'-bromospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;tribromoborane.
What is the SMILES notation for 2-amino-7'-bromospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;tribromoborane?
The canonical SMILES for 2-amino-7'-bromospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;tribromoborane is BrB(Br)Br.COc1ccc2c(c1)C1(COC(N)=N1)c1cc(Br)ccc1O2.NC1=NC2(CO1)c1cc(O)ccc1Oc1ccc(Br)cc12.
What is the InChIKey of 2-amino-7'-bromospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;tribromoborane?
The InChIKey is IFUNUDOMFKCDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3.C15H11BrN2O3.BBr3/c1-20-10-3-5-14-12(7-10)16(8-21-15(18)19-16)11-6-9(17)2-4-13(11)22-14;16-8-1-3-12-10(5-8)15(7-20-14(17)18-15)11-6-9(19)2-4-13(11)21-12;2-1(3)4/h2-7H,8H2,1H3,(H2,18,19);1-6,19H,7H2,(H2,17,18);.
What are the key properties of 2-amino-7'-bromospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;tribromoborane?
2-amino-7'-bromospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;tribromoborane has a molecular weight of 958.89 g/mol, XLogP of 8.16, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7'-bromospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;tribromoborane is sourced from PubChem (CID 158686493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).