(6-methoxybenzotriazol-1-yl) 3,5-dihydroxybenzoate

C14H11N3O5 — CID 51041600

IUPAC(6-methoxybenzotriazol-1-yl) 3,5-dihydroxybenzoate
SMILESCOc1ccc2nnn(OC(=O)c3cc(O)cc(O)c3)c2c1
InChIInChI=1S/C14H11N3O5/c1-21-11-2-3-12-13(7-11)17(16-15-12)22-14(20)8-4-9(18)6-10(19)5-8/h2-7,18-19H,1H3
InChIKeyCHAVDVIIVJBSGV-UHFFFAOYSA-N
MW301.26 g/mol
LogP1.12
Rot. Bonds3

About (6-methoxybenzotriazol-1-yl) 3,5-dihydroxybenzoate

(6-methoxybenzotriazol-1-yl) 3,5-dihydroxybenzoate (PubChem CID 51041600) has the molecular formula C14H11N3O5 and a molecular weight of 301.26 g/mol. Its IUPAC name is (6-methoxybenzotriazol-1-yl) 3,5-dihydroxybenzoate.

Molecular Properties

Compound Name(6-methoxybenzotriazol-1-yl) 3,5-dihydroxybenzoate
PubChem CID51041600
Molecular FormulaC14H11N3O5
Molecular Weight301.26 g/mol
Exact Mass301.07
IUPAC Name(6-methoxybenzotriazol-1-yl) 3,5-dihydroxybenzoate
SMILESCOc1ccc2nnn(OC(=O)c3cc(O)cc(O)c3)c2c1
InChIInChI=1S/C14H11N3O5/c1-21-11-2-3-12-13(7-11)17(16-15-12)22-14(20)8-4-9(18)6-10(19)5-8/h2-7,18-19H,1H3
InChIKeyCHAVDVIIVJBSGV-UHFFFAOYSA-N
XLogP1.12
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3,4,5-trihydroxybenzoate
CID 136002521
Benzotriazol-1-yl 3,5-dimethoxybenzoate
CID 50898981
(6-Methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate
CID 50898983
Benzotriazol-1-yl 3,5-dihydroxybenzoate
CID 51041597
(6-Methoxybenzotriazol-1-yl) benzoate
CID 51041598
(6-Methoxybenzotriazol-1-yl) 4-hydroxybenzoate
CID 51041599
(6-Methoxybenzotriazol-1-yl) 4-methoxybenzoate
CID 52942523
(6-Methoxybenzotriazol-1-yl) 3,4,5-trihydroxybenzoate
CID 136032588
Benzotriazol-1-yl 3-pentoxybenzoate
CID 54569099
4-O-(2H-benzotriazol-5-yl) 1-O-methyl benzene-1,4-dicarboxylate
CID 134559790

Frequently Asked Questions

What is the IUPAC name of (6-methoxybenzotriazol-1-yl) 3,5-dihydroxybenzoate?
The IUPAC name of (6-methoxybenzotriazol-1-yl) 3,5-dihydroxybenzoate (CID 51041600) is (6-methoxybenzotriazol-1-yl) 3,5-dihydroxybenzoate.
What is the SMILES notation for (6-methoxybenzotriazol-1-yl) 3,5-dihydroxybenzoate?
The canonical SMILES for (6-methoxybenzotriazol-1-yl) 3,5-dihydroxybenzoate is COc1ccc2nnn(OC(=O)c3cc(O)cc(O)c3)c2c1.
What is the InChIKey of (6-methoxybenzotriazol-1-yl) 3,5-dihydroxybenzoate?
The InChIKey is CHAVDVIIVJBSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5/c1-21-11-2-3-12-13(7-11)17(16-15-12)22-14(20)8-4-9(18)6-10(19)5-8/h2-7,18-19H,1H3.
What are the key properties of (6-methoxybenzotriazol-1-yl) 3,5-dihydroxybenzoate?
(6-methoxybenzotriazol-1-yl) 3,5-dihydroxybenzoate has a molecular weight of 301.26 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxybenzotriazol-1-yl) 3,5-dihydroxybenzoate is sourced from PubChem (CID 51041600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).