4-(tetrazol-1-ylmethyl)benzaldehyde

C9H8N4O — CID 86665339

IUPAC4-(tetrazol-1-ylmethyl)benzaldehyde
SMILESO=Cc1ccc(Cn2cnnn2)cc1
InChIInChI=1S/C9H8N4O/c14-6-9-3-1-8(2-4-9)5-13-7-10-11-12-13/h1-4,6-7H,5H2
InChIKeyWRRHLJXCQZUVOV-UHFFFAOYSA-N
MW188.19 g/mol
LogP0.53
Rot. Bonds3

About 4-(tetrazol-1-ylmethyl)benzaldehyde

4-(tetrazol-1-ylmethyl)benzaldehyde (PubChem CID 86665339) has the molecular formula C9H8N4O and a molecular weight of 188.19 g/mol. Its IUPAC name is 4-(tetrazol-1-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name4-(tetrazol-1-ylmethyl)benzaldehyde
PubChem CID86665339
Molecular FormulaC9H8N4O
Molecular Weight188.19 g/mol
Exact Mass188.07
IUPAC Name4-(tetrazol-1-ylmethyl)benzaldehyde
SMILESO=Cc1ccc(Cn2cnnn2)cc1
InChIInChI=1S/C9H8N4O/c14-6-9-3-1-8(2-4-9)5-13-7-10-11-12-13/h1-4,6-7H,5H2
InChIKeyWRRHLJXCQZUVOV-UHFFFAOYSA-N
XLogP0.53
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(tetrazol-1-ylmethyl)benzaldehyde?
The IUPAC name of 4-(tetrazol-1-ylmethyl)benzaldehyde (CID 86665339) is 4-(tetrazol-1-ylmethyl)benzaldehyde.
What is the SMILES notation for 4-(tetrazol-1-ylmethyl)benzaldehyde?
The canonical SMILES for 4-(tetrazol-1-ylmethyl)benzaldehyde is O=Cc1ccc(Cn2cnnn2)cc1.
What is the InChIKey of 4-(tetrazol-1-ylmethyl)benzaldehyde?
The InChIKey is WRRHLJXCQZUVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O/c14-6-9-3-1-8(2-4-9)5-13-7-10-11-12-13/h1-4,6-7H,5H2.
What are the key properties of 4-(tetrazol-1-ylmethyl)benzaldehyde?
4-(tetrazol-1-ylmethyl)benzaldehyde has a molecular weight of 188.19 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tetrazol-1-ylmethyl)benzaldehyde is sourced from PubChem (CID 86665339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).