2-methyl-2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile

C17H24BNO2 — CID 162341384

IUPAC2-methyl-2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(C)(C)C#N)c1
InChIInChI=1S/C17H24BNO2/c1-12-8-13(15(2,3)11-19)10-14(9-12)18-20-16(4,5)17(6,7)21-18/h8-10H,1-7H3
InChIKeySPZRHYLMIHORMN-UHFFFAOYSA-N
MW285.20 g/mol
LogP3.10
Rot. Bonds2

About 2-methyl-2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile

2-methyl-2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile (PubChem CID 162341384) has the molecular formula C17H24BNO2 and a molecular weight of 285.20 g/mol. Its IUPAC name is 2-methyl-2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile
PubChem CID162341384
Molecular FormulaC17H24BNO2
Molecular Weight285.20 g/mol
Exact Mass285.19
IUPAC Name2-methyl-2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(C)(C)C#N)c1
InChIInChI=1S/C17H24BNO2/c1-12-8-13(15(2,3)11-19)10-14(9-12)18-20-16(4,5)17(6,7)21-18/h8-10H,1-7H3
InChIKeySPZRHYLMIHORMN-UHFFFAOYSA-N
XLogP3.10
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10762705
pentafluoro-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 158624868
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile
CID 56973168
2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol
CID 70913706
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734649
N-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 75486808
N,N,3-trimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 53217299
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
CID 46739526
4,4,5,5-tetramethyl-2-[3-methyl-5-(1-methylcyclobutyl)phenyl]-1,3,2-dioxaborolane
CID 59156682
2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 58504590
2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile
CID 54144613

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile (CID 162341384) is 2-methyl-2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(C)(C)C#N)c1.
What is the InChIKey of 2-methyl-2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile?
The InChIKey is SPZRHYLMIHORMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BNO2/c1-12-8-13(15(2,3)11-19)10-14(9-12)18-20-16(4,5)17(6,7)21-18/h8-10H,1-7H3.
What are the key properties of 2-methyl-2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile?
2-methyl-2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile has a molecular weight of 285.20 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile is sourced from PubChem (CID 162341384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).