2-(2H-benzotriazol-4-yl)acetaldehyde

C8H7N3O — CID 22406141

IUPAC2-(2H-benzotriazol-4-yl)acetaldehyde
SMILESO=CCc1cccc2n[nH]nc12
InChIInChI=1S/C8H7N3O/c12-5-4-6-2-1-3-7-8(6)10-11-9-7/h1-3,5H,4H2,(H,9,10,11)
InChIKeyVVIFWTITCWPHKV-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.70
Rot. Bonds2

About 2-(2H-benzotriazol-4-yl)acetaldehyde

2-(2H-benzotriazol-4-yl)acetaldehyde (PubChem CID 22406141) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-(2H-benzotriazol-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2H-benzotriazol-4-yl)acetaldehyde
PubChem CID22406141
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name2-(2H-benzotriazol-4-yl)acetaldehyde
SMILESO=CCc1cccc2n[nH]nc12
InChIInChI=1S/C8H7N3O/c12-5-4-6-2-1-3-7-8(6)10-11-9-7/h1-3,5H,4H2,(H,9,10,11)
InChIKeyVVIFWTITCWPHKV-UHFFFAOYSA-N
XLogP0.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2H-benzotriazol-4-yl)acetaldehyde?
The IUPAC name of 2-(2H-benzotriazol-4-yl)acetaldehyde (CID 22406141) is 2-(2H-benzotriazol-4-yl)acetaldehyde.
What is the SMILES notation for 2-(2H-benzotriazol-4-yl)acetaldehyde?
The canonical SMILES for 2-(2H-benzotriazol-4-yl)acetaldehyde is O=CCc1cccc2n[nH]nc12.
What is the InChIKey of 2-(2H-benzotriazol-4-yl)acetaldehyde?
The InChIKey is VVIFWTITCWPHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c12-5-4-6-2-1-3-7-8(6)10-11-9-7/h1-3,5H,4H2,(H,9,10,11).
What are the key properties of 2-(2H-benzotriazol-4-yl)acetaldehyde?
2-(2H-benzotriazol-4-yl)acetaldehyde has a molecular weight of 161.16 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-benzotriazol-4-yl)acetaldehyde is sourced from PubChem (CID 22406141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).