hexyl benzotriazole-1-carboxylate

C13H17N3O2 — CID 67887474

IUPAChexyl benzotriazole-1-carboxylate
SMILESCCCCCCOC(=O)n1nnc2ccccc21
InChIInChI=1S/C13H17N3O2/c1-2-3-4-7-10-18-13(17)16-12-9-6-5-8-11(12)14-15-16/h5-6,8-9H,2-4,7,10H2,1H3
InChIKeyZQQVFHVBNYPHKK-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.00
Rot. Bonds5

About hexyl benzotriazole-1-carboxylate

hexyl benzotriazole-1-carboxylate (PubChem CID 67887474) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is hexyl benzotriazole-1-carboxylate.

Molecular Properties

Compound Namehexyl benzotriazole-1-carboxylate
PubChem CID67887474
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Namehexyl benzotriazole-1-carboxylate
SMILESCCCCCCOC(=O)n1nnc2ccccc21
InChIInChI=1S/C13H17N3O2/c1-2-3-4-7-10-18-13(17)16-12-9-6-5-8-11(12)14-15-16/h5-6,8-9H,2-4,7,10H2,1H3
InChIKeyZQQVFHVBNYPHKK-UHFFFAOYSA-N
XLogP3.00
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octadecyl benzotriazole-1-carboxylate
CID 174727674
butyl N-[amino(benzotriazol-1-yl)methylidene]carbamate
CID 3741955
1-(benzotriazol-1-yl)-N-hexadecylethanimine
CID 175138278
9H-fluoren-9-ylmethyl benzotriazole-1-carboxylate
CID 39846786
acetic acid;1-octylbenzotriazole
CID 175150004
1-tridecylbenzotriazole
CID 21059042
4-(benzotriazol-1-yl)butyl acetate
CID 3611762
hexyl 1-methylbenzimidazole-2-carboxylate
CID 135058343
silver 1-octylbenzotriazole
CID 19818350
1-(benzotriazol-1-yl)undecan-2-one
CID 3783486
butyl 2-(chloromethyl)benzimidazole-1-carboxylate
CID 69157266
benzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone
CID 57003578

Frequently Asked Questions

What is the IUPAC name of hexyl benzotriazole-1-carboxylate?
The IUPAC name of hexyl benzotriazole-1-carboxylate (CID 67887474) is hexyl benzotriazole-1-carboxylate.
What is the SMILES notation for hexyl benzotriazole-1-carboxylate?
The canonical SMILES for hexyl benzotriazole-1-carboxylate is CCCCCCOC(=O)n1nnc2ccccc21.
What is the InChIKey of hexyl benzotriazole-1-carboxylate?
The InChIKey is ZQQVFHVBNYPHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-2-3-4-7-10-18-13(17)16-12-9-6-5-8-11(12)14-15-16/h5-6,8-9H,2-4,7,10H2,1H3.
What are the key properties of hexyl benzotriazole-1-carboxylate?
hexyl benzotriazole-1-carboxylate has a molecular weight of 247.30 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl benzotriazole-1-carboxylate is sourced from PubChem (CID 67887474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).