acetylene;6-(5-methylbenzotriazol-2-yl)-1,3-benzodioxol-5-ol

C16H13N3O3 — CID 158259376

IUPACacetylene;6-(5-methylbenzotriazol-2-yl)-1,3-benzodioxol-5-ol
SMILESC#C.Cc1ccc2nn(-c3cc4c(cc3O)OCO4)nc2c1
InChIInChI=1S/C14H11N3O3.C2H2/c1-8-2-3-9-10(4-8)16-17(15-9)11-5-13-14(6-12(11)18)20-7-19-13;1-2/h2-6,18H,7H2,1H3;1-2H
InChIKeyGHROSSHDZLNDAO-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.41
Rot. Bonds1

About acetylene;6-(5-methylbenzotriazol-2-yl)-1,3-benzodioxol-5-ol

acetylene;6-(5-methylbenzotriazol-2-yl)-1,3-benzodioxol-5-ol (PubChem CID 158259376) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is acetylene;6-(5-methylbenzotriazol-2-yl)-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Nameacetylene;6-(5-methylbenzotriazol-2-yl)-1,3-benzodioxol-5-ol
PubChem CID158259376
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Nameacetylene;6-(5-methylbenzotriazol-2-yl)-1,3-benzodioxol-5-ol
SMILESC#C.Cc1ccc2nn(-c3cc4c(cc3O)OCO4)nc2c1
InChIInChI=1S/C14H11N3O3.C2H2/c1-8-2-3-9-10(4-8)16-17(15-9)11-5-13-14(6-12(11)18)20-7-19-13;1-2/h2-6,18H,7H2,1H3;1-2H
InChIKeyGHROSSHDZLNDAO-UHFFFAOYSA-N
XLogP2.41
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-(5-methylbenzotriazol-2-yl)phenol
CID 54003664
bis[2,4-dihydroxy-5-(5-methylbenzotriazol-2-yl)phenyl]methanone
CID 102195712
4-[2-(6-hydroxy-1,3-benzodioxol-5-yl)benzotriazol-5-yl]butyl 2-methylprop-2-enoate
CID 137375984
2-(benzotriazol-2-yl)-4-methylphenol;ethane
CID 91212938
5-methyl-1,3-benzodioxole
CID 142082223
5-methyl-2-(3-methylphenyl)benzotriazole
CID 57226885
1-[[2-hydroxy-3-(5-methylbenzotriazol-2-yl)phenyl]methyl]-5,5-dimethylimidazolidine-2,4-dione
CID 11057614
methane;5-methyl-1,3-benzodioxole;1,4-xylene
CID 160857167
2-(5-chlorobenzotriazol-2-yl)-5-(ethylamino)-4-methylphenol
CID 168899497
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-(6-propyl-1,3-benzodioxol-5-yl)acetamide
CID 17234031
1,3-benzodioxole;5-methyl-1,3-benzodioxole
CID 19894451
5-methoxy-4-methyl-2-(5-methylbenzotriazol-2-yl)aniline
CID 163484489

Frequently Asked Questions

What is the IUPAC name of acetylene;6-(5-methylbenzotriazol-2-yl)-1,3-benzodioxol-5-ol?
The IUPAC name of acetylene;6-(5-methylbenzotriazol-2-yl)-1,3-benzodioxol-5-ol (CID 158259376) is acetylene;6-(5-methylbenzotriazol-2-yl)-1,3-benzodioxol-5-ol.
What is the SMILES notation for acetylene;6-(5-methylbenzotriazol-2-yl)-1,3-benzodioxol-5-ol?
The canonical SMILES for acetylene;6-(5-methylbenzotriazol-2-yl)-1,3-benzodioxol-5-ol is C#C.Cc1ccc2nn(-c3cc4c(cc3O)OCO4)nc2c1.
What is the InChIKey of acetylene;6-(5-methylbenzotriazol-2-yl)-1,3-benzodioxol-5-ol?
The InChIKey is GHROSSHDZLNDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3.C2H2/c1-8-2-3-9-10(4-8)16-17(15-9)11-5-13-14(6-12(11)18)20-7-19-13;1-2/h2-6,18H,7H2,1H3;1-2H.
What are the key properties of acetylene;6-(5-methylbenzotriazol-2-yl)-1,3-benzodioxol-5-ol?
acetylene;6-(5-methylbenzotriazol-2-yl)-1,3-benzodioxol-5-ol has a molecular weight of 295.30 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;6-(5-methylbenzotriazol-2-yl)-1,3-benzodioxol-5-ol is sourced from PubChem (CID 158259376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).