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

C12H15BBrN3O2 — CID 150775580

IUPAC2-(3-azido-5-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(Br)cc(N=[N+]=[N-])c2)OC1(C)C
InChIInChI=1S/C12H15BBrN3O2/c1-11(2)12(3,4)19-13(18-11)8-5-9(14)7-10(6-8)16-17-15/h5-7H,1-4H3
InChIKeyKAULYRHCSKRYGG-UHFFFAOYSA-N
MW323.99 g/mol
LogP3.69
Rot. Bonds2

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

2-(3-azido-5-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 150775580) has the molecular formula C12H15BBrN3O2 and a molecular weight of 323.99 g/mol. Its IUPAC name is 2-(3-azido-5-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-azido-5-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID150775580
Molecular FormulaC12H15BBrN3O2
Molecular Weight323.99 g/mol
Exact Mass323.04
IUPAC Name2-(3-azido-5-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(Br)cc(N=[N+]=[N-])c2)OC1(C)C
InChIInChI=1S/C12H15BBrN3O2/c1-11(2)12(3,4)19-13(18-11)8-5-9(14)7-10(6-8)16-17-15/h5-7H,1-4H3
InChIKeyKAULYRHCSKRYGG-UHFFFAOYSA-N
XLogP3.69
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.99
LogP ≤ 53.69
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

3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 90104338
2-(3-azido-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151781441
N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 167461806
2-[3-bromo-5-(butoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102597891
4-bromo-2,6-difluorobenzonitrile;2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 68961005
[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-trimethylsilane
CID 15543911
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
2-(4-bromo-2-fluoro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895573
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
2-(4-deuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138376291
4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane
CID 139146026
2-bromo-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 162785377

Frequently Asked Questions

What is the IUPAC name of 2-(3-azido-5-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-azido-5-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 150775580) is 2-(3-azido-5-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-azido-5-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-azido-5-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(Br)cc(N=[N+]=[N-])c2)OC1(C)C.
What is the InChIKey of 2-(3-azido-5-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KAULYRHCSKRYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BBrN3O2/c1-11(2)12(3,4)19-13(18-11)8-5-9(14)7-10(6-8)16-17-15/h5-7H,1-4H3.
What are the key properties of 2-(3-azido-5-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-azido-5-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 323.99 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azido-5-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 150775580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).