(6-methoxybenzotriazol-1-yl) 4-hydroxybenzoate

C14H11N3O4 — CID 51041599

IUPAC(6-methoxybenzotriazol-1-yl) 4-hydroxybenzoate
SMILESCOc1ccc2nnn(OC(=O)c3ccc(O)cc3)c2c1
InChIInChI=1S/C14H11N3O4/c1-20-11-6-7-12-13(8-11)17(16-15-12)21-14(19)9-2-4-10(18)5-3-9/h2-8,18H,1H3
InChIKeyBMSNOCDQARVSKB-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.41
Rot. Bonds3

About (6-methoxybenzotriazol-1-yl) 4-hydroxybenzoate

(6-methoxybenzotriazol-1-yl) 4-hydroxybenzoate (PubChem CID 51041599) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is (6-methoxybenzotriazol-1-yl) 4-hydroxybenzoate.

Molecular Properties

Compound Name(6-methoxybenzotriazol-1-yl) 4-hydroxybenzoate
PubChem CID51041599
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Name(6-methoxybenzotriazol-1-yl) 4-hydroxybenzoate
SMILESCOc1ccc2nnn(OC(=O)c3ccc(O)cc3)c2c1
InChIInChI=1S/C14H11N3O4/c1-20-11-6-7-12-13(8-11)17(16-15-12)21-14(19)9-2-4-10(18)5-3-9/h2-8,18H,1H3
InChIKeyBMSNOCDQARVSKB-UHFFFAOYSA-N
XLogP1.41
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-methoxybenzotriazol-1-yl) 4-hydroxybenzoate?
The IUPAC name of (6-methoxybenzotriazol-1-yl) 4-hydroxybenzoate (CID 51041599) is (6-methoxybenzotriazol-1-yl) 4-hydroxybenzoate.
What is the SMILES notation for (6-methoxybenzotriazol-1-yl) 4-hydroxybenzoate?
The canonical SMILES for (6-methoxybenzotriazol-1-yl) 4-hydroxybenzoate is COc1ccc2nnn(OC(=O)c3ccc(O)cc3)c2c1.
What is the InChIKey of (6-methoxybenzotriazol-1-yl) 4-hydroxybenzoate?
The InChIKey is BMSNOCDQARVSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c1-20-11-6-7-12-13(8-11)17(16-15-12)21-14(19)9-2-4-10(18)5-3-9/h2-8,18H,1H3.
What are the key properties of (6-methoxybenzotriazol-1-yl) 4-hydroxybenzoate?
(6-methoxybenzotriazol-1-yl) 4-hydroxybenzoate has a molecular weight of 285.26 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxybenzotriazol-1-yl) 4-hydroxybenzoate is sourced from PubChem (CID 51041599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).