2-(5-methoxybenzotriazol-1-yl)acetaldehyde

C9H9N3O2 — CID 83829654

IUPAC2-(5-methoxybenzotriazol-1-yl)acetaldehyde
SMILESCOc1ccc2c(c1)nnn2CC=O
InChIInChI=1S/C9H9N3O2/c1-14-7-2-3-9-8(6-7)10-11-12(9)4-5-13/h2-3,5-6H,4H2,1H3
InChIKeyISGATBSCSMKBAV-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.64
Rot. Bonds3

About 2-(5-methoxybenzotriazol-1-yl)acetaldehyde

2-(5-methoxybenzotriazol-1-yl)acetaldehyde (PubChem CID 83829654) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2-(5-methoxybenzotriazol-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(5-methoxybenzotriazol-1-yl)acetaldehyde
PubChem CID83829654
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name2-(5-methoxybenzotriazol-1-yl)acetaldehyde
SMILESCOc1ccc2c(c1)nnn2CC=O
InChIInChI=1S/C9H9N3O2/c1-14-7-2-3-9-8(6-7)10-11-12(9)4-5-13/h2-3,5-6H,4H2,1H3
InChIKeyISGATBSCSMKBAV-UHFFFAOYSA-N
XLogP0.64
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.64
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 2-(5-methoxybenzotriazol-1-yl)acetaldehyde?
The IUPAC name of 2-(5-methoxybenzotriazol-1-yl)acetaldehyde (CID 83829654) is 2-(5-methoxybenzotriazol-1-yl)acetaldehyde.
What is the SMILES notation for 2-(5-methoxybenzotriazol-1-yl)acetaldehyde?
The canonical SMILES for 2-(5-methoxybenzotriazol-1-yl)acetaldehyde is COc1ccc2c(c1)nnn2CC=O.
What is the InChIKey of 2-(5-methoxybenzotriazol-1-yl)acetaldehyde?
The InChIKey is ISGATBSCSMKBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-14-7-2-3-9-8(6-7)10-11-12(9)4-5-13/h2-3,5-6H,4H2,1H3.
What are the key properties of 2-(5-methoxybenzotriazol-1-yl)acetaldehyde?
2-(5-methoxybenzotriazol-1-yl)acetaldehyde has a molecular weight of 191.19 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxybenzotriazol-1-yl)acetaldehyde is sourced from PubChem (CID 83829654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).