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

C8H6ClN3O — CID 83831093

IUPAC2-(5-chlorobenzotriazol-1-yl)acetaldehyde
SMILESO=CCn1nnc2cc(Cl)ccc21
InChIInChI=1S/C8H6ClN3O/c9-6-1-2-8-7(5-6)10-11-12(8)3-4-13/h1-2,4-5H,3H2
InChIKeyKKOLGZQWYZKPIE-UHFFFAOYSA-N
MW195.61 g/mol
LogP1.28
Rot. Bonds2

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

2-(5-chlorobenzotriazol-1-yl)acetaldehyde (PubChem CID 83831093) has the molecular formula C8H6ClN3O and a molecular weight of 195.61 g/mol. Its IUPAC name is 2-(5-chlorobenzotriazol-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(5-chlorobenzotriazol-1-yl)acetaldehyde
PubChem CID83831093
Molecular FormulaC8H6ClN3O
Molecular Weight195.61 g/mol
Exact Mass195.02
IUPAC Name2-(5-chlorobenzotriazol-1-yl)acetaldehyde
SMILESO=CCn1nnc2cc(Cl)ccc21
InChIInChI=1S/C8H6ClN3O/c9-6-1-2-8-7(5-6)10-11-12(8)3-4-13/h1-2,4-5H,3H2
InChIKeyKKOLGZQWYZKPIE-UHFFFAOYSA-N
XLogP1.28
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methoxybenzotriazol-1-yl)acetaldehyde
CID 83829654
5-chlorobenzotriazole-1-carbonyl chloride
CID 23042716
5-isocyano-1-prop-2-enylbenzotriazole
CID 140845942
7-chloro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one
CID 162649334
6-chloro-3-(chloromethyl)-1,2,3-benzotriazin-4-one
CID 606627
1-[(E)-3-chloroprop-2-enyl]benzotriazole
CID 6037442
1-(chloromethyl)benzotriazol-5-amine
CID 134294828
5-chloro-1-(3-iodoprop-2-ynoxy)benzotriazole
CID 13073328
1-[(4-chlorophenyl)methyl]benzotriazole
CID 894883
7-chloro-3-(cyclopropylmethyl)-1,2,3-benzotriazin-4-one
CID 167767911
N-(benzotriazol-1-ylmethyl)-2,5-dichloroaniline
CID 683943
5-bromo-1-(2-chloroethyl)benzotriazole
CID 3805384

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorobenzotriazol-1-yl)acetaldehyde?
The IUPAC name of 2-(5-chlorobenzotriazol-1-yl)acetaldehyde (CID 83831093) is 2-(5-chlorobenzotriazol-1-yl)acetaldehyde.
What is the SMILES notation for 2-(5-chlorobenzotriazol-1-yl)acetaldehyde?
The canonical SMILES for 2-(5-chlorobenzotriazol-1-yl)acetaldehyde is O=CCn1nnc2cc(Cl)ccc21.
What is the InChIKey of 2-(5-chlorobenzotriazol-1-yl)acetaldehyde?
The InChIKey is KKOLGZQWYZKPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O/c9-6-1-2-8-7(5-6)10-11-12(8)3-4-13/h1-2,4-5H,3H2.
What are the key properties of 2-(5-chlorobenzotriazol-1-yl)acetaldehyde?
2-(5-chlorobenzotriazol-1-yl)acetaldehyde has a molecular weight of 195.61 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorobenzotriazol-1-yl)acetaldehyde is sourced from PubChem (CID 83831093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).