[4-(2-tert-butyltetrazol-5-yl)phenyl]boronic acid

C11H15BN4O2 — CID 11390931

IUPAC[4-(2-tert-butyltetrazol-5-yl)phenyl]boronic acid
SMILESCC(C)(C)n1nnc(-c2ccc(B(O)O)cc2)n1
InChIInChI=1S/C11H15BN4O2/c1-11(2,3)16-14-10(13-15-16)8-4-6-9(7-5-8)12(17)18/h4-7,17-18H,1-3H3
InChIKeyWFJZBFAQEPUZMN-UHFFFAOYSA-N
MW246.08 g/mol
LogP-0.23
Rot. Bonds2

About [4-(2-tert-butyltetrazol-5-yl)phenyl]boronic acid

[4-(2-tert-butyltetrazol-5-yl)phenyl]boronic acid (PubChem CID 11390931) has the molecular formula C11H15BN4O2 and a molecular weight of 246.08 g/mol. Its IUPAC name is [4-(2-tert-butyltetrazol-5-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(2-tert-butyltetrazol-5-yl)phenyl]boronic acid
PubChem CID11390931
Molecular FormulaC11H15BN4O2
Molecular Weight246.08 g/mol
Exact Mass246.13
IUPAC Name[4-(2-tert-butyltetrazol-5-yl)phenyl]boronic acid
SMILESCC(C)(C)n1nnc(-c2ccc(B(O)O)cc2)n1
InChIInChI=1S/C11H15BN4O2/c1-11(2,3)16-14-10(13-15-16)8-4-6-9(7-5-8)12(17)18/h4-7,17-18H,1-3H3
InChIKeyWFJZBFAQEPUZMN-UHFFFAOYSA-N
XLogP-0.23
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.08
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-tert-butyltetrazol-5-yl)phenyl]boronic acid?
The IUPAC name of [4-(2-tert-butyltetrazol-5-yl)phenyl]boronic acid (CID 11390931) is [4-(2-tert-butyltetrazol-5-yl)phenyl]boronic acid.
What is the SMILES notation for [4-(2-tert-butyltetrazol-5-yl)phenyl]boronic acid?
The canonical SMILES for [4-(2-tert-butyltetrazol-5-yl)phenyl]boronic acid is CC(C)(C)n1nnc(-c2ccc(B(O)O)cc2)n1.
What is the InChIKey of [4-(2-tert-butyltetrazol-5-yl)phenyl]boronic acid?
The InChIKey is WFJZBFAQEPUZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BN4O2/c1-11(2,3)16-14-10(13-15-16)8-4-6-9(7-5-8)12(17)18/h4-7,17-18H,1-3H3.
What are the key properties of [4-(2-tert-butyltetrazol-5-yl)phenyl]boronic acid?
[4-(2-tert-butyltetrazol-5-yl)phenyl]boronic acid has a molecular weight of 246.08 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-tert-butyltetrazol-5-yl)phenyl]boronic acid is sourced from PubChem (CID 11390931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).