CID 67057834

C6H8B2NO6 — CID 67057834

IUPAC—
SMILESO=[N+]([O-])c1ccc(B(O)O)cc1.O[B]O
InChIInChI=1S/C6H6BNO4.BH2O2/c9-7(10)5-1-3-6(4-2-5)8(11)12;2-1-3/h1-4,9-10H;2-3H
InChIKeyDZPOUVSJJGNDND-UHFFFAOYSA-N
MW211.76 g/mol
LogP-2.22
Rot. Bonds2

About CID 67057834

CID 67057834 (PubChem CID 67057834) has the molecular formula C6H8B2NO6 and a molecular weight of 211.76 g/mol.

Molecular Properties

Compound NameCID 67057834
PubChem CID67057834
Molecular FormulaC6H8B2NO6
Molecular Weight211.76 g/mol
Exact Mass212.05
IUPAC Name—
SMILESO=[N+]([O-])c1ccc(B(O)O)cc1.O[B]O
InChIInChI=1S/C6H6BNO4.BH2O2/c9-7(10)5-1-3-6(4-2-5)8(11)12;2-1-3/h1-4,9-10H;2-3H
InChIKeyDZPOUVSJJGNDND-UHFFFAOYSA-N
XLogP-2.22
TPSA124.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.76
LogP ≤ 5-2.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 67057834?
The IUPAC name of CID 67057834 (CID 67057834) is not available.
What is the SMILES notation for CID 67057834?
The canonical SMILES for CID 67057834 is O=[N+]([O-])c1ccc(B(O)O)cc1.O[B]O.
What is the InChIKey of CID 67057834?
The InChIKey is DZPOUVSJJGNDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BNO4.BH2O2/c9-7(10)5-1-3-6(4-2-5)8(11)12;2-1-3/h1-4,9-10H;2-3H.
What are the key properties of CID 67057834?
CID 67057834 has a molecular weight of 211.76 g/mol, XLogP of -2.22, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67057834 is sourced from PubChem (CID 67057834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).