CID 174729651

C12H13BNO5 — CID 174729651

IUPAC—
SMILESO.O.O=[N+]([O-])c1ccc(O[B]c2ccccc2)cc1
InChIInChI=1S/C12H9BNO3.2H2O/c15-14(16)11-6-8-12(9-7-11)17-13-10-4-2-1-3-5-10;;/h1-9H;2*1H2
InChIKeyLGIWMZVJYZOIOS-UHFFFAOYSA-N
MW262.05 g/mol
LogP0.27
Rot. Bonds4

About CID 174729651

CID 174729651 (PubChem CID 174729651) has the molecular formula C12H13BNO5 and a molecular weight of 262.05 g/mol.

Molecular Properties

Compound NameCID 174729651
PubChem CID174729651
Molecular FormulaC12H13BNO5
Molecular Weight262.05 g/mol
Exact Mass262.09
IUPAC Name—
SMILESO.O.O=[N+]([O-])c1ccc(O[B]c2ccccc2)cc1
InChIInChI=1S/C12H9BNO3.2H2O/c15-14(16)11-6-8-12(9-7-11)17-13-10-4-2-1-3-5-10;;/h1-9H;2*1H2
InChIKeyLGIWMZVJYZOIOS-UHFFFAOYSA-N
XLogP0.27
TPSA115.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.05
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 174729651?
The IUPAC name of CID 174729651 (CID 174729651) is not available.
What is the SMILES notation for CID 174729651?
The canonical SMILES for CID 174729651 is O.O.O=[N+]([O-])c1ccc(O[B]c2ccccc2)cc1.
What is the InChIKey of CID 174729651?
The InChIKey is LGIWMZVJYZOIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BNO3.2H2O/c15-14(16)11-6-8-12(9-7-11)17-13-10-4-2-1-3-5-10;;/h1-9H;2*1H2.
What are the key properties of CID 174729651?
CID 174729651 has a molecular weight of 262.05 g/mol, XLogP of 0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174729651 is sourced from PubChem (CID 174729651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).