tert-butyl 7-iodo-3,4-dihydro-2H-quinoxaline-1-carboxylate

C13H17IN2O2 — CID 133062628

IUPACtert-butyl 7-iodo-3,4-dihydro-2H-quinoxaline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNc2ccc(I)cc21
InChIInChI=1S/C13H17IN2O2/c1-13(2,3)18-12(17)16-7-6-15-10-5-4-9(14)8-11(10)16/h4-5,8,15H,6-7H2,1-3H3
InChIKeyBVAKCBQJKCVMAH-UHFFFAOYSA-N
MW360.20 g/mol
LogP3.46
Rot. Bonds

About tert-butyl 7-iodo-3,4-dihydro-2H-quinoxaline-1-carboxylate

tert-butyl 7-iodo-3,4-dihydro-2H-quinoxaline-1-carboxylate (PubChem CID 133062628) has the molecular formula C13H17IN2O2 and a molecular weight of 360.20 g/mol. Its IUPAC name is tert-butyl 7-iodo-3,4-dihydro-2H-quinoxaline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-iodo-3,4-dihydro-2H-quinoxaline-1-carboxylate
PubChem CID133062628
Molecular FormulaC13H17IN2O2
Molecular Weight360.20 g/mol
Exact Mass360.03
IUPAC Nametert-butyl 7-iodo-3,4-dihydro-2H-quinoxaline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNc2ccc(I)cc21
InChIInChI=1S/C13H17IN2O2/c1-13(2,3)18-12(17)16-7-6-15-10-5-4-9(14)8-11(10)16/h4-5,8,15H,6-7H2,1-3H3
InChIKeyBVAKCBQJKCVMAH-UHFFFAOYSA-N
XLogP3.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-iodo-3,4-dihydro-2H-quinoxaline-1-carboxylate?
The IUPAC name of tert-butyl 7-iodo-3,4-dihydro-2H-quinoxaline-1-carboxylate (CID 133062628) is tert-butyl 7-iodo-3,4-dihydro-2H-quinoxaline-1-carboxylate.
What is the SMILES notation for tert-butyl 7-iodo-3,4-dihydro-2H-quinoxaline-1-carboxylate?
The canonical SMILES for tert-butyl 7-iodo-3,4-dihydro-2H-quinoxaline-1-carboxylate is CC(C)(C)OC(=O)N1CCNc2ccc(I)cc21.
What is the InChIKey of tert-butyl 7-iodo-3,4-dihydro-2H-quinoxaline-1-carboxylate?
The InChIKey is BVAKCBQJKCVMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O2/c1-13(2,3)18-12(17)16-7-6-15-10-5-4-9(14)8-11(10)16/h4-5,8,15H,6-7H2,1-3H3.
What are the key properties of tert-butyl 7-iodo-3,4-dihydro-2H-quinoxaline-1-carboxylate?
tert-butyl 7-iodo-3,4-dihydro-2H-quinoxaline-1-carboxylate has a molecular weight of 360.20 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-iodo-3,4-dihydro-2H-quinoxaline-1-carboxylate is sourced from PubChem (CID 133062628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).