2-(4-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane

C12H14BNO2 — CID 21343480

IUPAC2-(4-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
SMILES[C-]#[N+]c1ccc(B2OCC(C)(C)CO2)cc1
InChIInChI=1S/C12H14BNO2/c1-12(2)8-15-13(16-9-12)10-4-6-11(14-3)7-5-10/h4-7H,8-9H2,1-2H3
InChIKeyUCGJGAAFAVVZPC-UHFFFAOYSA-N
MW215.06 g/mol
LogP2.01
Rot. Bonds1

About 2-(4-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane

2-(4-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane (PubChem CID 21343480) has the molecular formula C12H14BNO2 and a molecular weight of 215.06 g/mol. Its IUPAC name is 2-(4-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-(4-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
PubChem CID21343480
Molecular FormulaC12H14BNO2
Molecular Weight215.06 g/mol
Exact Mass215.11
IUPAC Name2-(4-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
SMILES[C-]#[N+]c1ccc(B2OCC(C)(C)CO2)cc1
InChIInChI=1S/C12H14BNO2/c1-12(2)8-15-13(16-9-12)10-4-6-11(14-3)7-5-10/h4-7H,8-9H2,1-2H3
InChIKeyUCGJGAAFAVVZPC-UHFFFAOYSA-N
XLogP2.01
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.06
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane?
The IUPAC name of 2-(4-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane (CID 21343480) is 2-(4-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-(4-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-(4-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane is [C-]#[N+]c1ccc(B2OCC(C)(C)CO2)cc1.
What is the InChIKey of 2-(4-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane?
The InChIKey is UCGJGAAFAVVZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BNO2/c1-12(2)8-15-13(16-9-12)10-4-6-11(14-3)7-5-10/h4-7H,8-9H2,1-2H3.
What are the key properties of 2-(4-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane?
2-(4-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane has a molecular weight of 215.06 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 21343480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).