2-iodo-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile

C8H8INO3S — CID 129013964

IUPAC2-iodo-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile
SMILESN#CC12CC3CC1C(OS2(=O)=O)C3I
InChIInChI=1S/C8H8INO3S/c9-6-4-1-5-7(6)13-14(11,12)8(5,2-4)3-10/h4-7H,1-2H2
InChIKeyWCSDFFORLMFQKC-UHFFFAOYSA-N
MW325.13 g/mol
LogP0.82
Rot. Bonds

About 2-iodo-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile

2-iodo-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile (PubChem CID 129013964) has the molecular formula C8H8INO3S and a molecular weight of 325.13 g/mol. Its IUPAC name is 2-iodo-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile.

Molecular Properties

Compound Name2-iodo-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile
PubChem CID129013964
Molecular FormulaC8H8INO3S
Molecular Weight325.13 g/mol
Exact Mass324.93
IUPAC Name2-iodo-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile
SMILESN#CC12CC3CC1C(OS2(=O)=O)C3I
InChIInChI=1S/C8H8INO3S/c9-6-4-1-5-7(6)13-14(11,12)8(5,2-4)3-10/h4-7H,1-2H2
InChIKeyWCSDFFORLMFQKC-UHFFFAOYSA-N
XLogP0.82
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
The IUPAC name of 2-iodo-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile (CID 129013964) is 2-iodo-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile.
What is the SMILES notation for 2-iodo-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
The canonical SMILES for 2-iodo-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile is N#CC12CC3CC1C(OS2(=O)=O)C3I.
What is the InChIKey of 2-iodo-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
The InChIKey is WCSDFFORLMFQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8INO3S/c9-6-4-1-5-7(6)13-14(11,12)8(5,2-4)3-10/h4-7H,1-2H2.
What are the key properties of 2-iodo-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
2-iodo-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile has a molecular weight of 325.13 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile is sourced from PubChem (CID 129013964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).