2-[(Z)-hydroxyiminomethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

C13H18BNO4 — CID 136785589

IUPAC2-[(Z)-hydroxyiminomethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
SMILESCC1(C)OB(c2cccc(/C=N\O)c2O)OC1(C)C
InChIInChI=1S/C13H18BNO4/c1-12(2)13(3,4)19-14(18-12)10-7-5-6-9(8-15-17)11(10)16/h5-8,16-17H,1-4H3/b15-8-
InChIKeyRIVRCXWDLQUHDG-NVNXTCNLSA-N
MW263.10 g/mol
LogP1.50
Rot. Bonds2

About 2-[(Z)-hydroxyiminomethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

2-[(Z)-hydroxyiminomethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol (PubChem CID 136785589) has the molecular formula C13H18BNO4 and a molecular weight of 263.10 g/mol. Its IUPAC name is 2-[(Z)-hydroxyiminomethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol.

Molecular Properties

Compound Name2-[(Z)-hydroxyiminomethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
PubChem CID136785589
Molecular FormulaC13H18BNO4
Molecular Weight263.10 g/mol
Exact Mass263.13
IUPAC Name2-[(Z)-hydroxyiminomethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
SMILESCC1(C)OB(c2cccc(/C=N\O)c2O)OC1(C)C
InChIInChI=1S/C13H18BNO4/c1-12(2)13(3,4)19-14(18-12)10-7-5-6-9(8-15-17)11(10)16/h5-8,16-17H,1-4H3/b15-8-
InChIKeyRIVRCXWDLQUHDG-NVNXTCNLSA-N
XLogP1.50
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.10
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 2-[(Z)-hydroxyiminomethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The IUPAC name of 2-[(Z)-hydroxyiminomethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol (CID 136785589) is 2-[(Z)-hydroxyiminomethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol.
What is the SMILES notation for 2-[(Z)-hydroxyiminomethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The canonical SMILES for 2-[(Z)-hydroxyiminomethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol is CC1(C)OB(c2cccc(/C=N\O)c2O)OC1(C)C.
What is the InChIKey of 2-[(Z)-hydroxyiminomethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The InChIKey is RIVRCXWDLQUHDG-NVNXTCNLSA-N. The full InChI is InChI=1S/C13H18BNO4/c1-12(2)13(3,4)19-14(18-12)10-7-5-6-9(8-15-17)11(10)16/h5-8,16-17H,1-4H3/b15-8-.
What are the key properties of 2-[(Z)-hydroxyiminomethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
2-[(Z)-hydroxyiminomethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol has a molecular weight of 263.10 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-hydroxyiminomethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol is sourced from PubChem (CID 136785589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).