2-bromo-4,6-dihydroxybenzaldehyde;2-bromo-4,6-dimethoxybenzaldehyde;tribromoborane

C16H14BBr5O6 — CID 157293715

IUPAC2-bromo-4,6-dihydroxybenzaldehyde;2-bromo-4,6-dimethoxybenzaldehyde;tribromoborane
SMILESBrB(Br)Br.COc1cc(Br)c(C=O)c(OC)c1.O=Cc1c(O)cc(O)cc1Br
InChIInChI=1S/C9H9BrO3.C7H5BrO3.BBr3/c1-12-6-3-8(10)7(5-11)9(4-6)13-2;8-6-1-4(10)2-7(11)5(6)3-9;2-1(3)4/h3-5H,1-2H3;1-3,10-11H;
InChIKeyBBCCFXQPKIGVIJ-UHFFFAOYSA-N
MW712.61 g/mol
LogP6.11
Rot. Bonds4

About 2-bromo-4,6-dihydroxybenzaldehyde;2-bromo-4,6-dimethoxybenzaldehyde;tribromoborane

2-bromo-4,6-dihydroxybenzaldehyde;2-bromo-4,6-dimethoxybenzaldehyde;tribromoborane (PubChem CID 157293715) has the molecular formula C16H14BBr5O6 and a molecular weight of 712.61 g/mol. Its IUPAC name is 2-bromo-4,6-dihydroxybenzaldehyde;2-bromo-4,6-dimethoxybenzaldehyde;tribromoborane.

Molecular Properties

Compound Name2-bromo-4,6-dihydroxybenzaldehyde;2-bromo-4,6-dimethoxybenzaldehyde;tribromoborane
PubChem CID157293715
Molecular FormulaC16H14BBr5O6
Molecular Weight712.61 g/mol
Exact Mass707.68
IUPAC Name2-bromo-4,6-dihydroxybenzaldehyde;2-bromo-4,6-dimethoxybenzaldehyde;tribromoborane
SMILESBrB(Br)Br.COc1cc(Br)c(C=O)c(OC)c1.O=Cc1c(O)cc(O)cc1Br
InChIInChI=1S/C9H9BrO3.C7H5BrO3.BBr3/c1-12-6-3-8(10)7(5-11)9(4-6)13-2;8-6-1-4(10)2-7(11)5(6)3-9;2-1(3)4/h3-5H,1-2H3;1-3,10-11H;
InChIKeyBBCCFXQPKIGVIJ-UHFFFAOYSA-N
XLogP6.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.61
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-formyl-3-hydroxy-5-methoxyphenyl) acetate
CID 141315375
(2-formyl-3,5-dimethoxyphenyl)boronic acid
CID 74890628
2-hydroxy-4-methoxy-6-methylbenzaldehyde
CID 596815
2-bromo-4,6-dimethoxybenzaldehyde;2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 157298277
2-hydroxy-6-methoxy-4-phenylmethoxybenzaldehyde
CID 90458250
2-hydroxy-3,5-dimethoxybenzaldehyde
CID 7172046
lithium 2-methanidyl-4,6-dimethoxybenzaldehyde
CID 10103889
2-ethoxy-4,6-dihydroxybenzaldehyde
CID 130024854
2,4-dihydroxy-3,6-dimethoxybenzaldehyde
CID 71365717
3-bromo-2-fluoro-6-hydroxy-4-methoxybenzaldehyde
CID 84706801
2-hydroxy-4-methoxy-6-prop-1-en-2-ylbenzaldehyde
CID 176998536
2-(3-chloroprop-1-enyl)-3,5-dimethoxyphenol
CID 169478473

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-dihydroxybenzaldehyde;2-bromo-4,6-dimethoxybenzaldehyde;tribromoborane?
The IUPAC name of 2-bromo-4,6-dihydroxybenzaldehyde;2-bromo-4,6-dimethoxybenzaldehyde;tribromoborane (CID 157293715) is 2-bromo-4,6-dihydroxybenzaldehyde;2-bromo-4,6-dimethoxybenzaldehyde;tribromoborane.
What is the SMILES notation for 2-bromo-4,6-dihydroxybenzaldehyde;2-bromo-4,6-dimethoxybenzaldehyde;tribromoborane?
The canonical SMILES for 2-bromo-4,6-dihydroxybenzaldehyde;2-bromo-4,6-dimethoxybenzaldehyde;tribromoborane is BrB(Br)Br.COc1cc(Br)c(C=O)c(OC)c1.O=Cc1c(O)cc(O)cc1Br.
What is the InChIKey of 2-bromo-4,6-dihydroxybenzaldehyde;2-bromo-4,6-dimethoxybenzaldehyde;tribromoborane?
The InChIKey is BBCCFXQPKIGVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3.C7H5BrO3.BBr3/c1-12-6-3-8(10)7(5-11)9(4-6)13-2;8-6-1-4(10)2-7(11)5(6)3-9;2-1(3)4/h3-5H,1-2H3;1-3,10-11H;.
What are the key properties of 2-bromo-4,6-dihydroxybenzaldehyde;2-bromo-4,6-dimethoxybenzaldehyde;tribromoborane?
2-bromo-4,6-dihydroxybenzaldehyde;2-bromo-4,6-dimethoxybenzaldehyde;tribromoborane has a molecular weight of 712.61 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-dihydroxybenzaldehyde;2-bromo-4,6-dimethoxybenzaldehyde;tribromoborane is sourced from PubChem (CID 157293715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).