tert-butyl 3-(4,5-dioxobenzo[e]benzotriazol-3-yl)azetidine-1-carboxylate

C18H18N4O4 — CID 155354427

IUPACtert-butyl 3-(4,5-dioxobenzo[e]benzotriazol-3-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2nnc3c2C(=O)C(=O)c2ccccc2-3)C1
InChIInChI=1S/C18H18N4O4/c1-18(2,3)26-17(25)21-8-10(9-21)22-14-13(19-20-22)11-6-4-5-7-12(11)15(23)16(14)24/h4-7,10H,8-9H2,1-3H3
InChIKeyOGPVFJVKPMPVKN-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.12
Rot. Bonds1

About tert-butyl 3-(4,5-dioxobenzo[e]benzotriazol-3-yl)azetidine-1-carboxylate

tert-butyl 3-(4,5-dioxobenzo[e]benzotriazol-3-yl)azetidine-1-carboxylate (PubChem CID 155354427) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is tert-butyl 3-(4,5-dioxobenzo[e]benzotriazol-3-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4,5-dioxobenzo[e]benzotriazol-3-yl)azetidine-1-carboxylate
PubChem CID155354427
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Nametert-butyl 3-(4,5-dioxobenzo[e]benzotriazol-3-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2nnc3c2C(=O)C(=O)c2ccccc2-3)C1
InChIInChI=1S/C18H18N4O4/c1-18(2,3)26-17(25)21-8-10(9-21)22-14-13(19-20-22)11-6-4-5-7-12(11)15(23)16(14)24/h4-7,10H,8-9H2,1-3H3
InChIKeyOGPVFJVKPMPVKN-UHFFFAOYSA-N
XLogP2.12
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4,5-dioxobenzo[e]benzotriazol-3-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4,5-dioxobenzo[e]benzotriazol-3-yl)azetidine-1-carboxylate (CID 155354427) is tert-butyl 3-(4,5-dioxobenzo[e]benzotriazol-3-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4,5-dioxobenzo[e]benzotriazol-3-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4,5-dioxobenzo[e]benzotriazol-3-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2nnc3c2C(=O)C(=O)c2ccccc2-3)C1.
What is the InChIKey of tert-butyl 3-(4,5-dioxobenzo[e]benzotriazol-3-yl)azetidine-1-carboxylate?
The InChIKey is OGPVFJVKPMPVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-18(2,3)26-17(25)21-8-10(9-21)22-14-13(19-20-22)11-6-4-5-7-12(11)15(23)16(14)24/h4-7,10H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(4,5-dioxobenzo[e]benzotriazol-3-yl)azetidine-1-carboxylate?
tert-butyl 3-(4,5-dioxobenzo[e]benzotriazol-3-yl)azetidine-1-carboxylate has a molecular weight of 354.37 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4,5-dioxobenzo[e]benzotriazol-3-yl)azetidine-1-carboxylate is sourced from PubChem (CID 155354427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).