2-(1-propan-2-ylbenzotriazol-5-yl)acetaldehyde

C11H13N3O — CID 83881427

IUPAC2-(1-propan-2-ylbenzotriazol-5-yl)acetaldehyde
SMILESCC(C)n1nnc2cc(CC=O)ccc21
InChIInChI=1S/C11H13N3O/c1-8(2)14-11-4-3-9(5-6-15)7-10(11)12-13-14/h3-4,6-8H,5H2,1-2H3
InChIKeyOEPBGDNMTOTYKX-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.75
Rot. Bonds3

About 2-(1-propan-2-ylbenzotriazol-5-yl)acetaldehyde

2-(1-propan-2-ylbenzotriazol-5-yl)acetaldehyde (PubChem CID 83881427) has the molecular formula C11H13N3O and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(1-propan-2-ylbenzotriazol-5-yl)acetaldehyde.

Molecular Properties

Compound Name2-(1-propan-2-ylbenzotriazol-5-yl)acetaldehyde
PubChem CID83881427
Molecular FormulaC11H13N3O
Molecular Weight203.24 g/mol
Exact Mass203.11
IUPAC Name2-(1-propan-2-ylbenzotriazol-5-yl)acetaldehyde
SMILESCC(C)n1nnc2cc(CC=O)ccc21
InChIInChI=1S/C11H13N3O/c1-8(2)14-11-4-3-9(5-6-15)7-10(11)12-13-14/h3-4,6-8H,5H2,1-2H3
InChIKeyOEPBGDNMTOTYKX-UHFFFAOYSA-N
XLogP1.75
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.75
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-(1-propan-2-ylbenzotriazol-5-yl)acetaldehyde?
The IUPAC name of 2-(1-propan-2-ylbenzotriazol-5-yl)acetaldehyde (CID 83881427) is 2-(1-propan-2-ylbenzotriazol-5-yl)acetaldehyde.
What is the SMILES notation for 2-(1-propan-2-ylbenzotriazol-5-yl)acetaldehyde?
The canonical SMILES for 2-(1-propan-2-ylbenzotriazol-5-yl)acetaldehyde is CC(C)n1nnc2cc(CC=O)ccc21.
What is the InChIKey of 2-(1-propan-2-ylbenzotriazol-5-yl)acetaldehyde?
The InChIKey is OEPBGDNMTOTYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-8(2)14-11-4-3-9(5-6-15)7-10(11)12-13-14/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 2-(1-propan-2-ylbenzotriazol-5-yl)acetaldehyde?
2-(1-propan-2-ylbenzotriazol-5-yl)acetaldehyde has a molecular weight of 203.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propan-2-ylbenzotriazol-5-yl)acetaldehyde is sourced from PubChem (CID 83881427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).