3-(benzotriazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione

C21H13N3O4 — CID 162669811

IUPAC3-(benzotriazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3nnc4ccccc43)cc21
InChIInChI=1S/C21H13N3O4/c25-16-7-3-4-12-18(16)21(28)19-13(20(12)27)8-11(9-17(19)26)10-24-15-6-2-1-5-14(15)22-23-24/h1-9,25-26H,10H2
InChIKeyUBVZEDFWRBXITR-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.67
Rot. Bonds2

About 3-(benzotriazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione

3-(benzotriazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione (PubChem CID 162669811) has the molecular formula C21H13N3O4 and a molecular weight of 371.35 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione
PubChem CID162669811
Molecular FormulaC21H13N3O4
Molecular Weight371.35 g/mol
Exact Mass371.09
IUPAC Name3-(benzotriazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3nnc4ccccc43)cc21
InChIInChI=1S/C21H13N3O4/c25-16-7-3-4-12-18(16)21(28)19-13(20(12)27)8-11(9-17(19)26)10-24-15-6-2-1-5-14(15)22-23-24/h1-9,25-26H,10H2
InChIKeyUBVZEDFWRBXITR-UHFFFAOYSA-N
XLogP2.67
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

(1R,3R)-3-(benzotriazol-1-ylmethyl)-9-methoxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 76317355
2-(Benzotriazol-1-yl)-1-(2-hydroxyphenyl)ethanone
CID 155520978
2-(5,6-Dimethylbenzotriazol-1-yl)-1-(2-hydroxyphenyl)ethanone
CID 155564904
3-(Benzimidazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione
CID 162652101
3-(Carbazol-9-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione
CID 162661723
3-[(2-Ethylbenzimidazol-1-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione
CID 162676298
1-Hydroxy-2-[(4-phenyltriazol-1-yl)methyl]anthracene-9,10-dione
CID 102285133
1-[5-(1h-Benzotriazol-1-ylmethyl)-2-hydroxy-phenyl]ethanone
CID 129756132
(2E)-3-[3-(1H-benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
CID 5729173
1,8-Dihydroxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione
CID 18996976
4-(benzotriazol-1-ylmethoxy)-1-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 20818287
7-[2-(Benzotriazol-1-yl)acetyl]-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 68361435

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione (CID 162669811) is 3-(benzotriazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione is O=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3nnc4ccccc43)cc21.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione?
The InChIKey is UBVZEDFWRBXITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O4/c25-16-7-3-4-12-18(16)21(28)19-13(20(12)27)8-11(9-17(19)26)10-24-15-6-2-1-5-14(15)22-23-24/h1-9,25-26H,10H2.
What are the key properties of 3-(benzotriazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione?
3-(benzotriazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione has a molecular weight of 371.35 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 162669811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).