tert-butyl 2-(2-diazoacetyl)-9H-xanthene-9-carboxylate

C20H18N2O4 — CID 139917018

IUPACtert-butyl 2-(2-diazoacetyl)-9H-xanthene-9-carboxylate
SMILESCC(C)(C)OC(=O)C1c2ccccc2Oc2ccc(C(=O)C=[N+]=[N-])cc21
InChIInChI=1S/C20H18N2O4/c1-20(2,3)26-19(24)18-13-6-4-5-7-16(13)25-17-9-8-12(10-14(17)18)15(23)11-22-21/h4-11,18H,1-3H3
InChIKeyYJEYBCGPPJIZHS-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.75
Rot. Bonds3

About tert-butyl 2-(2-diazoacetyl)-9H-xanthene-9-carboxylate

tert-butyl 2-(2-diazoacetyl)-9H-xanthene-9-carboxylate (PubChem CID 139917018) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is tert-butyl 2-(2-diazoacetyl)-9H-xanthene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-diazoacetyl)-9H-xanthene-9-carboxylate
PubChem CID139917018
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Nametert-butyl 2-(2-diazoacetyl)-9H-xanthene-9-carboxylate
SMILESCC(C)(C)OC(=O)C1c2ccccc2Oc2ccc(C(=O)C=[N+]=[N-])cc21
InChIInChI=1S/C20H18N2O4/c1-20(2,3)26-19(24)18-13-6-4-5-7-16(13)25-17-9-8-12(10-14(17)18)15(23)11-22-21/h4-11,18H,1-3H3
InChIKeyYJEYBCGPPJIZHS-UHFFFAOYSA-N
XLogP3.75
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-diazoacetyl)-9H-xanthene-9-carboxylate?
The IUPAC name of tert-butyl 2-(2-diazoacetyl)-9H-xanthene-9-carboxylate (CID 139917018) is tert-butyl 2-(2-diazoacetyl)-9H-xanthene-9-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-diazoacetyl)-9H-xanthene-9-carboxylate?
The canonical SMILES for tert-butyl 2-(2-diazoacetyl)-9H-xanthene-9-carboxylate is CC(C)(C)OC(=O)C1c2ccccc2Oc2ccc(C(=O)C=[N+]=[N-])cc21.
What is the InChIKey of tert-butyl 2-(2-diazoacetyl)-9H-xanthene-9-carboxylate?
The InChIKey is YJEYBCGPPJIZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-20(2,3)26-19(24)18-13-6-4-5-7-16(13)25-17-9-8-12(10-14(17)18)15(23)11-22-21/h4-11,18H,1-3H3.
What are the key properties of tert-butyl 2-(2-diazoacetyl)-9H-xanthene-9-carboxylate?
tert-butyl 2-(2-diazoacetyl)-9H-xanthene-9-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-diazoacetyl)-9H-xanthene-9-carboxylate is sourced from PubChem (CID 139917018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).