benzotriazol-1-yl 3,5-dihydroxybenzoate

C13H9N3O4 — CID 51041597

IUPACbenzotriazol-1-yl 3,5-dihydroxybenzoate
SMILESO=C(On1nnc2ccccc21)c1cc(O)cc(O)c1
InChIInChI=1S/C13H9N3O4/c17-9-5-8(6-10(18)7-9)13(19)20-16-12-4-2-1-3-11(12)14-15-16/h1-7,17-18H
InChIKeyDVWGGKUSTQKVLN-UHFFFAOYSA-N
MW271.23 g/mol
LogP1.11
Rot. Bonds2

About benzotriazol-1-yl 3,5-dihydroxybenzoate

benzotriazol-1-yl 3,5-dihydroxybenzoate (PubChem CID 51041597) has the molecular formula C13H9N3O4 and a molecular weight of 271.23 g/mol. Its IUPAC name is benzotriazol-1-yl 3,5-dihydroxybenzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 3,5-dihydroxybenzoate
PubChem CID51041597
Molecular FormulaC13H9N3O4
Molecular Weight271.23 g/mol
Exact Mass271.06
IUPAC Namebenzotriazol-1-yl 3,5-dihydroxybenzoate
SMILESO=C(On1nnc2ccccc21)c1cc(O)cc(O)c1
InChIInChI=1S/C13H9N3O4/c17-9-5-8(6-10(18)7-9)13(19)20-16-12-4-2-1-3-11(12)14-15-16/h1-7,17-18H
InChIKeyDVWGGKUSTQKVLN-UHFFFAOYSA-N
XLogP1.11
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Benzotriazol-1-yl 3,4,5-trimethoxybenzoate
CID 50898980
(6-Methoxybenzotriazol-1-yl) 3,5-dimethoxybenzoate
CID 50898982
Benzotriazol-1-yl-(3,5-dihydroxyphenyl)methanone
CID 51041823
Benzotriazol-1-yl 3,4,5-trihydroxybenzoate
CID 136002521
Benzotriazol-1-yl 3,5-dimethoxybenzoate
CID 50898981
(6-Methoxybenzotriazol-1-yl) 3,5-dihydroxybenzoate
CID 51041600
Benzotriazol-1-yl 4-hydroxybenzoate
CID 52945620
(6-Methoxybenzotriazol-1-yl) 3,4,5-trihydroxybenzoate
CID 136032588
1H-Benzotriazole-4-hydroxybenzoic acid (1/1)
CID 139086172
5-(2H-Benzotriazol-2-yl)-salicylic acid
CID 14243362
4-(Benzotriazol-2-yl)-3-hydroxybenzoic acid
CID 20588955
4-(Benzotriazol-1-yloxycarbonyl)benzoic acid
CID 21134663

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 3,5-dihydroxybenzoate?
The IUPAC name of benzotriazol-1-yl 3,5-dihydroxybenzoate (CID 51041597) is benzotriazol-1-yl 3,5-dihydroxybenzoate.
What is the SMILES notation for benzotriazol-1-yl 3,5-dihydroxybenzoate?
The canonical SMILES for benzotriazol-1-yl 3,5-dihydroxybenzoate is O=C(On1nnc2ccccc21)c1cc(O)cc(O)c1.
What is the InChIKey of benzotriazol-1-yl 3,5-dihydroxybenzoate?
The InChIKey is DVWGGKUSTQKVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4/c17-9-5-8(6-10(18)7-9)13(19)20-16-12-4-2-1-3-11(12)14-15-16/h1-7,17-18H.
What are the key properties of benzotriazol-1-yl 3,5-dihydroxybenzoate?
benzotriazol-1-yl 3,5-dihydroxybenzoate has a molecular weight of 271.23 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 3,5-dihydroxybenzoate is sourced from PubChem (CID 51041597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).