4-O-(2H-benzotriazol-5-yl) 1-O-methyl benzene-1,4-dicarboxylate

C15H11N3O4 — CID 134559790

IUPAC4-O-(2H-benzotriazol-5-yl) 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)Oc2ccc3n[nH]nc3c2)cc1
InChIInChI=1S/C15H11N3O4/c1-21-14(19)9-2-4-10(5-3-9)15(20)22-11-6-7-12-13(8-11)17-18-16-12/h2-8H,1H3,(H,16,17,18)
InChIKeyNHNAEKNKKVEFTM-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.96
Rot. Bonds3

About 4-O-(2H-benzotriazol-5-yl) 1-O-methyl benzene-1,4-dicarboxylate

4-O-(2H-benzotriazol-5-yl) 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 134559790) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 4-O-(2H-benzotriazol-5-yl) 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(2H-benzotriazol-5-yl) 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID134559790
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name4-O-(2H-benzotriazol-5-yl) 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)Oc2ccc3n[nH]nc3c2)cc1
InChIInChI=1S/C15H11N3O4/c1-21-14(19)9-2-4-10(5-3-9)15(20)22-11-6-7-12-13(8-11)17-18-16-12/h2-8H,1H3,(H,16,17,18)
InChIKeyNHNAEKNKKVEFTM-UHFFFAOYSA-N
XLogP1.96
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2H-benzotriazol-5-yl) 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(2H-benzotriazol-5-yl) 1-O-methyl benzene-1,4-dicarboxylate (CID 134559790) is 4-O-(2H-benzotriazol-5-yl) 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(2H-benzotriazol-5-yl) 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(2H-benzotriazol-5-yl) 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)Oc2ccc3n[nH]nc3c2)cc1.
What is the InChIKey of 4-O-(2H-benzotriazol-5-yl) 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is NHNAEKNKKVEFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c1-21-14(19)9-2-4-10(5-3-9)15(20)22-11-6-7-12-13(8-11)17-18-16-12/h2-8H,1H3,(H,16,17,18).
What are the key properties of 4-O-(2H-benzotriazol-5-yl) 1-O-methyl benzene-1,4-dicarboxylate?
4-O-(2H-benzotriazol-5-yl) 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 297.27 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2H-benzotriazol-5-yl) 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 134559790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).