4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile

C12H14BNO2 — CID 22648815

IUPAC4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
SMILESCC1(C)COB(c2ccc(C#N)cc2)OC1
InChIInChI=1S/C12H14BNO2/c1-12(2)8-15-13(16-9-12)11-5-3-10(7-14)4-6-11/h3-6H,8-9H2,1-2H3
InChIKeyBAIHMVOJDPTWSS-UHFFFAOYSA-N
MW215.06 g/mol
LogP1.33
Rot. Bonds1

About 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile

4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile (PubChem CID 22648815) has the molecular formula C12H14BNO2 and a molecular weight of 215.06 g/mol. Its IUPAC name is 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
PubChem CID22648815
Molecular FormulaC12H14BNO2
Molecular Weight215.06 g/mol
Exact Mass215.11
IUPAC Name4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
SMILESCC1(C)COB(c2ccc(C#N)cc2)OC1
InChIInChI=1S/C12H14BNO2/c1-12(2)8-15-13(16-9-12)11-5-3-10(7-14)4-6-11/h3-6H,8-9H2,1-2H3
InChIKeyBAIHMVOJDPTWSS-UHFFFAOYSA-N
XLogP1.33
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.06
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile?
The IUPAC name of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile (CID 22648815) is 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile.
What is the SMILES notation for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile?
The canonical SMILES for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile is CC1(C)COB(c2ccc(C#N)cc2)OC1.
What is the InChIKey of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile?
The InChIKey is BAIHMVOJDPTWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BNO2/c1-12(2)8-15-13(16-9-12)11-5-3-10(7-14)4-6-11/h3-6H,8-9H2,1-2H3.
What are the key properties of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile?
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile has a molecular weight of 215.06 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile is sourced from PubChem (CID 22648815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).