azane;diphenoxyborinic acid

C12H14BNO3 — CID 172846440

IUPACazane;diphenoxyborinic acid
SMILESN.OB(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C12H11BO3.H3N/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;/h1-10,14H;1H3
InChIKeyXMHQZCQQVHIBNJ-UHFFFAOYSA-N
MW231.06 g/mol
LogP2.28
Rot. Bonds4

About azane;diphenoxyborinic acid

azane;diphenoxyborinic acid (PubChem CID 172846440) has the molecular formula C12H14BNO3 and a molecular weight of 231.06 g/mol. Its IUPAC name is azane;diphenoxyborinic acid.

Molecular Properties

Compound Nameazane;diphenoxyborinic acid
PubChem CID172846440
Molecular FormulaC12H14BNO3
Molecular Weight231.06 g/mol
Exact Mass231.11
IUPAC Nameazane;diphenoxyborinic acid
SMILESN.OB(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C12H11BO3.H3N/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;/h1-10,14H;1H3
InChIKeyXMHQZCQQVHIBNJ-UHFFFAOYSA-N
XLogP2.28
TPSA73.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.06
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

aminooxy(phenoxy)borinic acid
CID 19081591
azane;phenoxy(trityloxy)borinic acid
CID 173204467
CID 69028667
CID 69028667
CID 70442081
CID 70442081
boric acid;phenoxybenzene
CID 66799508
phenoxy(2,2,2-trifluoroethylperoxy)borinic acid
CID 142796996
benzo[a]anthracen-1-yloxy(phenoxy)borinic acid
CID 23019718
(4-methylphenoxy)-phenoxycarbonyloxyborinic acid
CID 139843162
N,N-diethylethanamine;phenoxyboronic acid
CID 157075619
azane;phenylperoxybenzene
CID 174490395
bis[4-(trifluoromethyl)phenoxy]borinic acid
CID 174972605
bis(2-hydroxyphenoxy)borinic acid
CID 19048509

Frequently Asked Questions

What is the IUPAC name of azane;diphenoxyborinic acid?
The IUPAC name of azane;diphenoxyborinic acid (CID 172846440) is azane;diphenoxyborinic acid.
What is the SMILES notation for azane;diphenoxyborinic acid?
The canonical SMILES for azane;diphenoxyborinic acid is N.OB(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of azane;diphenoxyborinic acid?
The InChIKey is XMHQZCQQVHIBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BO3.H3N/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;/h1-10,14H;1H3.
What are the key properties of azane;diphenoxyborinic acid?
azane;diphenoxyborinic acid has a molecular weight of 231.06 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;diphenoxyborinic acid is sourced from PubChem (CID 172846440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).