dimethyl 8-iodo-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]non-6-ene-7,9-dicarboxylate

C13H16INO6 — CID 73009815

IUPACdimethyl 8-iodo-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]non-6-ene-7,9-dicarboxylate
SMILESCOC(=O)C1=CC2N(C(=O)OC)C(OC(=O)C2(C)C)C1I
InChIInChI=1S/C13H16INO6/c1-13(2)7-5-6(10(16)19-3)8(14)9(21-11(13)17)15(7)12(18)20-4/h5,7-9H,1-4H3
InChIKeyKFUIQOXYMGOZFO-UHFFFAOYSA-N
MW409.18 g/mol
LogP1.25
Rot. Bonds1

About dimethyl 8-iodo-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]non-6-ene-7,9-dicarboxylate

dimethyl 8-iodo-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]non-6-ene-7,9-dicarboxylate (PubChem CID 73009815) has the molecular formula C13H16INO6 and a molecular weight of 409.18 g/mol. Its IUPAC name is dimethyl 8-iodo-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]non-6-ene-7,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-iodo-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]non-6-ene-7,9-dicarboxylate
PubChem CID73009815
Molecular FormulaC13H16INO6
Molecular Weight409.18 g/mol
Exact Mass409.00
IUPAC Namedimethyl 8-iodo-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]non-6-ene-7,9-dicarboxylate
SMILESCOC(=O)C1=CC2N(C(=O)OC)C(OC(=O)C2(C)C)C1I
InChIInChI=1S/C13H16INO6/c1-13(2)7-5-6(10(16)19-3)8(14)9(21-11(13)17)15(7)12(18)20-4/h5,7-9H,1-4H3
InChIKeyKFUIQOXYMGOZFO-UHFFFAOYSA-N
XLogP1.25
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.18
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 8-iodo-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]non-6-ene-7,9-dicarboxylate?
The IUPAC name of dimethyl 8-iodo-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]non-6-ene-7,9-dicarboxylate (CID 73009815) is dimethyl 8-iodo-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]non-6-ene-7,9-dicarboxylate.
What is the SMILES notation for dimethyl 8-iodo-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]non-6-ene-7,9-dicarboxylate?
The canonical SMILES for dimethyl 8-iodo-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]non-6-ene-7,9-dicarboxylate is COC(=O)C1=CC2N(C(=O)OC)C(OC(=O)C2(C)C)C1I.
What is the InChIKey of dimethyl 8-iodo-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]non-6-ene-7,9-dicarboxylate?
The InChIKey is KFUIQOXYMGOZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO6/c1-13(2)7-5-6(10(16)19-3)8(14)9(21-11(13)17)15(7)12(18)20-4/h5,7-9H,1-4H3.
What are the key properties of dimethyl 8-iodo-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]non-6-ene-7,9-dicarboxylate?
dimethyl 8-iodo-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]non-6-ene-7,9-dicarboxylate has a molecular weight of 409.18 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8-iodo-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]non-6-ene-7,9-dicarboxylate is sourced from PubChem (CID 73009815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).