[3-(1-methyltetrazol-5-yl)phenyl]boronic acid

C8H9BN4O2 — CID 142325767

IUPAC[3-(1-methyltetrazol-5-yl)phenyl]boronic acid
SMILESCn1nnnc1-c1cccc(B(O)O)c1
InChIInChI=1S/C8H9BN4O2/c1-13-8(10-11-12-13)6-3-2-4-7(5-6)9(14)15/h2-5,14-15H,1H3
InChIKeyVLLSSKUAHOBUFK-UHFFFAOYSA-N
MW204.00 g/mol
LogP-1.44
Rot. Bonds2

About [3-(1-methyltetrazol-5-yl)phenyl]boronic acid

[3-(1-methyltetrazol-5-yl)phenyl]boronic acid (PubChem CID 142325767) has the molecular formula C8H9BN4O2 and a molecular weight of 204.00 g/mol. Its IUPAC name is [3-(1-methyltetrazol-5-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(1-methyltetrazol-5-yl)phenyl]boronic acid
PubChem CID142325767
Molecular FormulaC8H9BN4O2
Molecular Weight204.00 g/mol
Exact Mass204.08
IUPAC Name[3-(1-methyltetrazol-5-yl)phenyl]boronic acid
SMILESCn1nnnc1-c1cccc(B(O)O)c1
InChIInChI=1S/C8H9BN4O2/c1-13-8(10-11-12-13)6-3-2-4-7(5-6)9(14)15/h2-5,14-15H,1H3
InChIKeyVLLSSKUAHOBUFK-UHFFFAOYSA-N
XLogP-1.44
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.00
LogP ≤ 5-1.44
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 [3-(1-methyltetrazol-5-yl)phenyl]boronic acid?
The IUPAC name of [3-(1-methyltetrazol-5-yl)phenyl]boronic acid (CID 142325767) is [3-(1-methyltetrazol-5-yl)phenyl]boronic acid.
What is the SMILES notation for [3-(1-methyltetrazol-5-yl)phenyl]boronic acid?
The canonical SMILES for [3-(1-methyltetrazol-5-yl)phenyl]boronic acid is Cn1nnnc1-c1cccc(B(O)O)c1.
What is the InChIKey of [3-(1-methyltetrazol-5-yl)phenyl]boronic acid?
The InChIKey is VLLSSKUAHOBUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BN4O2/c1-13-8(10-11-12-13)6-3-2-4-7(5-6)9(14)15/h2-5,14-15H,1H3.
What are the key properties of [3-(1-methyltetrazol-5-yl)phenyl]boronic acid?
[3-(1-methyltetrazol-5-yl)phenyl]boronic acid has a molecular weight of 204.00 g/mol, XLogP of -1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methyltetrazol-5-yl)phenyl]boronic acid is sourced from PubChem (CID 142325767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).