[3-(2H-tetrazol-5-yl)phenyl]boronic acid

C7H7BN4O2 — CID 46737996

IUPAC[3-(2H-tetrazol-5-yl)phenyl]boronic acid
SMILESOB(O)c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C7H7BN4O2/c13-8(14)6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4,13-14H,(H,9,10,11,12)
InChIKeyXMJKBDSKRITXBW-UHFFFAOYSA-N
MW189.97 g/mol
LogP-1.45
Rot. Bonds2

About [3-(2H-tetrazol-5-yl)phenyl]boronic acid

[3-(2H-tetrazol-5-yl)phenyl]boronic acid (PubChem CID 46737996) has the molecular formula C7H7BN4O2 and a molecular weight of 189.97 g/mol. Its IUPAC name is [3-(2H-tetrazol-5-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(2H-tetrazol-5-yl)phenyl]boronic acid
PubChem CID46737996
Molecular FormulaC7H7BN4O2
Molecular Weight189.97 g/mol
Exact Mass190.07
IUPAC Name[3-(2H-tetrazol-5-yl)phenyl]boronic acid
SMILESOB(O)c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C7H7BN4O2/c13-8(14)6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4,13-14H,(H,9,10,11,12)
InChIKeyXMJKBDSKRITXBW-UHFFFAOYSA-N
XLogP-1.45
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.97
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [3-(2H-tetrazol-5-yl)phenyl]boronic acid?
The IUPAC name of [3-(2H-tetrazol-5-yl)phenyl]boronic acid (CID 46737996) is [3-(2H-tetrazol-5-yl)phenyl]boronic acid.
What is the SMILES notation for [3-(2H-tetrazol-5-yl)phenyl]boronic acid?
The canonical SMILES for [3-(2H-tetrazol-5-yl)phenyl]boronic acid is OB(O)c1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of [3-(2H-tetrazol-5-yl)phenyl]boronic acid?
The InChIKey is XMJKBDSKRITXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BN4O2/c13-8(14)6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4,13-14H,(H,9,10,11,12).
What are the key properties of [3-(2H-tetrazol-5-yl)phenyl]boronic acid?
[3-(2H-tetrazol-5-yl)phenyl]boronic acid has a molecular weight of 189.97 g/mol, XLogP of -1.45, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2H-tetrazol-5-yl)phenyl]boronic acid is sourced from PubChem (CID 46737996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).