2-[4-(azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H18BN3O2 — CID 46872199

IUPAC2-[4-(azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(CN=[N+]=[N-])cc2)OC1(C)C
InChIInChI=1S/C13H18BN3O2/c1-12(2)13(3,4)19-14(18-12)11-7-5-10(6-8-11)9-16-17-15/h5-8H,9H2,1-4H3
InChIKeyCARNXRHOIGMOQD-UHFFFAOYSA-N
MW259.12 g/mol
LogP2.80
Rot. Bonds3

About 2-[4-(azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-(azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 46872199) has the molecular formula C13H18BN3O2 and a molecular weight of 259.12 g/mol. Its IUPAC name is 2-[4-(azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID46872199
Molecular FormulaC13H18BN3O2
Molecular Weight259.12 g/mol
Exact Mass259.15
IUPAC Name2-[4-(azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(CN=[N+]=[N-])cc2)OC1(C)C
InChIInChI=1S/C13H18BN3O2/c1-12(2)13(3,4)19-14(18-12)11-7-5-10(6-8-11)9-16-17-15/h5-8H,9H2,1-4H3
InChIKeyCARNXRHOIGMOQD-UHFFFAOYSA-N
XLogP2.80
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 46872199) is 2-[4-(azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(CN=[N+]=[N-])cc2)OC1(C)C.
What is the InChIKey of 2-[4-(azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CARNXRHOIGMOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BN3O2/c1-12(2)13(3,4)19-14(18-12)11-7-5-10(6-8-11)9-16-17-15/h5-8H,9H2,1-4H3.
What are the key properties of 2-[4-(azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 259.12 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 46872199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).