2H-benzotriazol-4-yl 2-(2H-benzotriazol-4-yloxycarbonyloxy)ethyl carbonate

C16H12N6O6 — CID 122616864

IUPAC2H-benzotriazol-4-yl 2-(2H-benzotriazol-4-yloxycarbonyloxy)ethyl carbonate
SMILESO=C(OCCOC(=O)Oc1cccc2n[nH]nc12)Oc1cccc2n[nH]nc12
InChIInChI=1S/C16H12N6O6/c23-15(27-11-5-1-3-9-13(11)19-21-17-9)25-7-8-26-16(24)28-12-6-2-4-10-14(12)20-22-18-10/h1-6H,7-8H2,(H,17,19,21)(H,18,20,22)
InChIKeyIKQYDVAVRUSSFU-UHFFFAOYSA-N
MW384.31 g/mol
LogP1.96
Rot. Bonds5

About 2H-benzotriazol-4-yl 2-(2H-benzotriazol-4-yloxycarbonyloxy)ethyl carbonate

2H-benzotriazol-4-yl 2-(2H-benzotriazol-4-yloxycarbonyloxy)ethyl carbonate (PubChem CID 122616864) has the molecular formula C16H12N6O6 and a molecular weight of 384.31 g/mol. Its IUPAC name is 2H-benzotriazol-4-yl 2-(2H-benzotriazol-4-yloxycarbonyloxy)ethyl carbonate.

Molecular Properties

Compound Name2H-benzotriazol-4-yl 2-(2H-benzotriazol-4-yloxycarbonyloxy)ethyl carbonate
PubChem CID122616864
Molecular FormulaC16H12N6O6
Molecular Weight384.31 g/mol
Exact Mass384.08
IUPAC Name2H-benzotriazol-4-yl 2-(2H-benzotriazol-4-yloxycarbonyloxy)ethyl carbonate
SMILESO=C(OCCOC(=O)Oc1cccc2n[nH]nc12)Oc1cccc2n[nH]nc12
InChIInChI=1S/C16H12N6O6/c23-15(27-11-5-1-3-9-13(11)19-21-17-9)25-7-8-26-16(24)28-12-6-2-4-10-14(12)20-22-18-10/h1-6H,7-8H2,(H,17,19,21)(H,18,20,22)
InChIKeyIKQYDVAVRUSSFU-UHFFFAOYSA-N
XLogP1.96
TPSA154.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-4-yl 2-(2H-benzotriazol-4-yloxycarbonyloxy)ethyl carbonate?
The IUPAC name of 2H-benzotriazol-4-yl 2-(2H-benzotriazol-4-yloxycarbonyloxy)ethyl carbonate (CID 122616864) is 2H-benzotriazol-4-yl 2-(2H-benzotriazol-4-yloxycarbonyloxy)ethyl carbonate.
What is the SMILES notation for 2H-benzotriazol-4-yl 2-(2H-benzotriazol-4-yloxycarbonyloxy)ethyl carbonate?
The canonical SMILES for 2H-benzotriazol-4-yl 2-(2H-benzotriazol-4-yloxycarbonyloxy)ethyl carbonate is O=C(OCCOC(=O)Oc1cccc2n[nH]nc12)Oc1cccc2n[nH]nc12.
What is the InChIKey of 2H-benzotriazol-4-yl 2-(2H-benzotriazol-4-yloxycarbonyloxy)ethyl carbonate?
The InChIKey is IKQYDVAVRUSSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O6/c23-15(27-11-5-1-3-9-13(11)19-21-17-9)25-7-8-26-16(24)28-12-6-2-4-10-14(12)20-22-18-10/h1-6H,7-8H2,(H,17,19,21)(H,18,20,22).
What are the key properties of 2H-benzotriazol-4-yl 2-(2H-benzotriazol-4-yloxycarbonyloxy)ethyl carbonate?
2H-benzotriazol-4-yl 2-(2H-benzotriazol-4-yloxycarbonyloxy)ethyl carbonate has a molecular weight of 384.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-4-yl 2-(2H-benzotriazol-4-yloxycarbonyloxy)ethyl carbonate is sourced from PubChem (CID 122616864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).