(6-methoxybenzotriazol-1-yl) benzoate

C14H11N3O3 — CID 51041598

IUPAC(6-methoxybenzotriazol-1-yl) benzoate
SMILESCOc1ccc2nnn(OC(=O)c3ccccc3)c2c1
InChIInChI=1S/C14H11N3O3/c1-19-11-7-8-12-13(9-11)17(16-15-12)20-14(18)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyPWEUSEWTURYQOO-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.71
Rot. Bonds3

About (6-methoxybenzotriazol-1-yl) benzoate

(6-methoxybenzotriazol-1-yl) benzoate (PubChem CID 51041598) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is (6-methoxybenzotriazol-1-yl) benzoate.

Molecular Properties

Compound Name(6-methoxybenzotriazol-1-yl) benzoate
PubChem CID51041598
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name(6-methoxybenzotriazol-1-yl) benzoate
SMILESCOc1ccc2nnn(OC(=O)c3ccccc3)c2c1
InChIInChI=1S/C14H11N3O3/c1-19-11-7-8-12-13(9-11)17(16-15-12)20-14(18)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyPWEUSEWTURYQOO-UHFFFAOYSA-N
XLogP1.71
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6-methoxybenzotriazol-1-yl) benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-Benzotriazol-1-yl 4-methoxybenzoate
CID 20655275
(6-Methoxybenzotriazol-1-yl) 3,5-dimethoxybenzoate
CID 50898982
Methyl 4-(benzotriazol-1-yloxymethyl)benzoate
CID 2480174
Benzotriazol-1-yl 3,5-dimethoxybenzoate
CID 50898981
(6-Methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate
CID 50898983
(6-Methoxybenzotriazol-1-yl) 4-hydroxybenzoate
CID 51041599
(6-Methoxybenzotriazol-1-yl) 3,5-dihydroxybenzoate
CID 51041600
(6-Methoxybenzotriazol-1-yl) 4-methoxybenzoate
CID 52942523
(6-Methoxybenzotriazol-1-yl) 3,4,5-trihydroxybenzoate
CID 136032588
2H-1-Benzopyran-2-one, 7-(5-butoxy-6-methyl-2H-benzotriazol-2-yl)-3-phenyl-
CID 634637
Methyl 6-methoxy-1H-benzotriazole-5-carboxylate
CID 101015
Benzotriazol-1-yl 4-[4-(4-pentoxyphenyl)phenyl]benzoate
CID 11167476

Frequently Asked Questions

What is the IUPAC name of (6-methoxybenzotriazol-1-yl) benzoate?
The IUPAC name of (6-methoxybenzotriazol-1-yl) benzoate (CID 51041598) is (6-methoxybenzotriazol-1-yl) benzoate.
What is the SMILES notation for (6-methoxybenzotriazol-1-yl) benzoate?
The canonical SMILES for (6-methoxybenzotriazol-1-yl) benzoate is COc1ccc2nnn(OC(=O)c3ccccc3)c2c1.
What is the InChIKey of (6-methoxybenzotriazol-1-yl) benzoate?
The InChIKey is PWEUSEWTURYQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-19-11-7-8-12-13(9-11)17(16-15-12)20-14(18)10-5-3-2-4-6-10/h2-9H,1H3.
What are the key properties of (6-methoxybenzotriazol-1-yl) benzoate?
(6-methoxybenzotriazol-1-yl) benzoate has a molecular weight of 269.26 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxybenzotriazol-1-yl) benzoate is sourced from PubChem (CID 51041598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).