2-(3-methylbenzotriazol-4-yl)acetaldehyde

C9H9N3O — CID 83874331

IUPAC2-(3-methylbenzotriazol-4-yl)acetaldehyde
SMILESCn1nnc2cccc(CC=O)c21
InChIInChI=1S/C9H9N3O/c1-12-9-7(5-6-13)3-2-4-8(9)10-11-12/h2-4,6H,5H2,1H3
InChIKeyZBJFHVPQQSBRJP-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.71
Rot. Bonds2

About 2-(3-methylbenzotriazol-4-yl)acetaldehyde

2-(3-methylbenzotriazol-4-yl)acetaldehyde (PubChem CID 83874331) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-(3-methylbenzotriazol-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-methylbenzotriazol-4-yl)acetaldehyde
PubChem CID83874331
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name2-(3-methylbenzotriazol-4-yl)acetaldehyde
SMILESCn1nnc2cccc(CC=O)c21
InChIInChI=1S/C9H9N3O/c1-12-9-7(5-6-13)3-2-4-8(9)10-11-12/h2-4,6H,5H2,1H3
InChIKeyZBJFHVPQQSBRJP-UHFFFAOYSA-N
XLogP0.71
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.71
H-Bond Donors ≤ 50
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 2-(3-methylbenzotriazol-4-yl)acetaldehyde?
The IUPAC name of 2-(3-methylbenzotriazol-4-yl)acetaldehyde (CID 83874331) is 2-(3-methylbenzotriazol-4-yl)acetaldehyde.
What is the SMILES notation for 2-(3-methylbenzotriazol-4-yl)acetaldehyde?
The canonical SMILES for 2-(3-methylbenzotriazol-4-yl)acetaldehyde is Cn1nnc2cccc(CC=O)c21.
What is the InChIKey of 2-(3-methylbenzotriazol-4-yl)acetaldehyde?
The InChIKey is ZBJFHVPQQSBRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-12-9-7(5-6-13)3-2-4-8(9)10-11-12/h2-4,6H,5H2,1H3.
What are the key properties of 2-(3-methylbenzotriazol-4-yl)acetaldehyde?
2-(3-methylbenzotriazol-4-yl)acetaldehyde has a molecular weight of 175.19 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbenzotriazol-4-yl)acetaldehyde is sourced from PubChem (CID 83874331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).