3-(2H-tetrazol-5-yl)benzaldehyde

C8H6N4O — CID 10535227

IUPAC3-(2H-tetrazol-5-yl)benzaldehyde
SMILESO=Cc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C8H6N4O/c13-5-6-2-1-3-7(4-6)8-9-11-12-10-8/h1-5H,(H,9,10,11,12)
InChIKeyGWZICMAGCVWLAY-UHFFFAOYSA-N
MW174.16 g/mol
LogP0.68
Rot. Bonds2

About 3-(2H-tetrazol-5-yl)benzaldehyde

3-(2H-tetrazol-5-yl)benzaldehyde (PubChem CID 10535227) has the molecular formula C8H6N4O and a molecular weight of 174.16 g/mol. Its IUPAC name is 3-(2H-tetrazol-5-yl)benzaldehyde.

Molecular Properties

Compound Name3-(2H-tetrazol-5-yl)benzaldehyde
PubChem CID10535227
Molecular FormulaC8H6N4O
Molecular Weight174.16 g/mol
Exact Mass174.05
IUPAC Name3-(2H-tetrazol-5-yl)benzaldehyde
SMILESO=Cc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C8H6N4O/c13-5-6-2-1-3-7(4-6)8-9-11-12-10-8/h1-5H,(H,9,10,11,12)
InChIKeyGWZICMAGCVWLAY-UHFFFAOYSA-N
XLogP0.68
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2H-tetrazol-5-yl)benzaldehyde?
The IUPAC name of 3-(2H-tetrazol-5-yl)benzaldehyde (CID 10535227) is 3-(2H-tetrazol-5-yl)benzaldehyde.
What is the SMILES notation for 3-(2H-tetrazol-5-yl)benzaldehyde?
The canonical SMILES for 3-(2H-tetrazol-5-yl)benzaldehyde is O=Cc1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of 3-(2H-tetrazol-5-yl)benzaldehyde?
The InChIKey is GWZICMAGCVWLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O/c13-5-6-2-1-3-7(4-6)8-9-11-12-10-8/h1-5H,(H,9,10,11,12).
What are the key properties of 3-(2H-tetrazol-5-yl)benzaldehyde?
3-(2H-tetrazol-5-yl)benzaldehyde has a molecular weight of 174.16 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-tetrazol-5-yl)benzaldehyde is sourced from PubChem (CID 10535227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).