disodium;boric acid;3-bromobenzoic acid;hydride;dihydrate

C7H14BBrNa2O7 — CID 175571089

IUPACdisodium;boric acid;3-bromobenzoic acid;hydride;dihydrate
SMILESO.O.O=C(O)c1cccc(Br)c1.OB(O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C7H5BrO2.BH3O3.2Na.2H2O.2H/c8-6-3-1-2-5(4-6)7(9)10;2-1(3)4;;;;;;/h1-4H,(H,9,10);2-4H;;;2*1H2;;/q;;2*+1;;;2*-1
InChIKeyLYCVKFXREPELKC-UHFFFAOYSA-N
MW346.88 g/mol
LogP-7.32
Rot. Bonds1

About disodium;boric acid;3-bromobenzoic acid;hydride;dihydrate

disodium;boric acid;3-bromobenzoic acid;hydride;dihydrate (PubChem CID 175571089) has the molecular formula C7H14BBrNa2O7 and a molecular weight of 346.88 g/mol. Its IUPAC name is disodium;boric acid;3-bromobenzoic acid;hydride;dihydrate.

Molecular Properties

Compound Namedisodium;boric acid;3-bromobenzoic acid;hydride;dihydrate
PubChem CID175571089
Molecular FormulaC7H14BBrNa2O7
Molecular Weight346.88 g/mol
Exact Mass345.98
IUPAC Namedisodium;boric acid;3-bromobenzoic acid;hydride;dihydrate
SMILESO.O.O=C(O)c1cccc(Br)c1.OB(O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C7H5BrO2.BH3O3.2Na.2H2O.2H/c8-6-3-1-2-5(4-6)7(9)10;2-1(3)4;;;;;;/h1-4H,(H,9,10);2-4H;;;2*1H2;;/q;;2*+1;;;2*-1
InChIKeyLYCVKFXREPELKC-UHFFFAOYSA-N
XLogP-7.32
TPSA160.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 5-7.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;boric acid;3-bromobenzoic acid;hydride;dihydrate?
The IUPAC name of disodium;boric acid;3-bromobenzoic acid;hydride;dihydrate (CID 175571089) is disodium;boric acid;3-bromobenzoic acid;hydride;dihydrate.
What is the SMILES notation for disodium;boric acid;3-bromobenzoic acid;hydride;dihydrate?
The canonical SMILES for disodium;boric acid;3-bromobenzoic acid;hydride;dihydrate is O.O.O=C(O)c1cccc(Br)c1.OB(O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;boric acid;3-bromobenzoic acid;hydride;dihydrate?
The InChIKey is LYCVKFXREPELKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrO2.BH3O3.2Na.2H2O.2H/c8-6-3-1-2-5(4-6)7(9)10;2-1(3)4;;;;;;/h1-4H,(H,9,10);2-4H;;;2*1H2;;/q;;2*+1;;;2*-1.
What are the key properties of disodium;boric acid;3-bromobenzoic acid;hydride;dihydrate?
disodium;boric acid;3-bromobenzoic acid;hydride;dihydrate has a molecular weight of 346.88 g/mol, XLogP of -7.32, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;boric acid;3-bromobenzoic acid;hydride;dihydrate is sourced from PubChem (CID 175571089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).