2-(3-azido-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H18BN3O2 — CID 151781441

IUPAC2-(3-azido-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1N=[N+]=[N-]
InChIInChI=1S/C13H18BN3O2/c1-9-6-7-10(8-11(9)16-17-15)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3
InChIKeyRURRZSKBIILOGI-UHFFFAOYSA-N
MW259.12 g/mol
LogP3.24
Rot. Bonds2

About 2-(3-azido-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-azido-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 151781441) has the molecular formula C13H18BN3O2 and a molecular weight of 259.12 g/mol. Its IUPAC name is 2-(3-azido-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-azido-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID151781441
Molecular FormulaC13H18BN3O2
Molecular Weight259.12 g/mol
Exact Mass259.15
IUPAC Name2-(3-azido-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1N=[N+]=[N-]
InChIInChI=1S/C13H18BN3O2/c1-9-6-7-10(8-11(9)16-17-15)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3
InChIKeyRURRZSKBIILOGI-UHFFFAOYSA-N
XLogP3.24
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 75486663
2-(3-azido-5-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 150775580
[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphonic acid
CID 154499375
4,4,5,5-tetramethyl-2-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-1,3,2-dioxaborolane
CID 143974661
2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164738613
N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
CID 168654447
4,4,5,5-tetramethyl-2-(3-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane
CID 71237750
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
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
2-[4-(methoxymethoxy)-3-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66730510
2-[3-(furan-2-yl)-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168525416
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one
CID 46781076

Frequently Asked Questions

What is the IUPAC name of 2-(3-azido-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-azido-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 151781441) is 2-(3-azido-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-azido-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-azido-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1N=[N+]=[N-].
What is the InChIKey of 2-(3-azido-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RURRZSKBIILOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BN3O2/c1-9-6-7-10(8-11(9)16-17-15)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3.
What are the key properties of 2-(3-azido-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-azido-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 259.12 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azido-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 151781441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).