4-(iodomethyl)-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,12-pentaene

C10H8IN3O — CID 138376851

IUPAC4-(iodomethyl)-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,12-pentaene
SMILESICc1ncc2cc3n(c2n1)C=COC3
InChIInChI=1S/C10H8IN3O/c11-4-9-12-5-7-3-8-6-15-2-1-14(8)10(7)13-9/h1-3,5H,4,6H2
InChIKeyVYSVYJHXUDKFBV-UHFFFAOYSA-N
MW313.10 g/mol
LogP2.32
Rot. Bonds1

About 4-(iodomethyl)-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,12-pentaene

4-(iodomethyl)-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,12-pentaene (PubChem CID 138376851) has the molecular formula C10H8IN3O and a molecular weight of 313.10 g/mol. Its IUPAC name is 4-(iodomethyl)-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,12-pentaene.

Molecular Properties

Compound Name4-(iodomethyl)-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,12-pentaene
PubChem CID138376851
Molecular FormulaC10H8IN3O
Molecular Weight313.10 g/mol
Exact Mass312.97
IUPAC Name4-(iodomethyl)-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,12-pentaene
SMILESICc1ncc2cc3n(c2n1)C=COC3
InChIInChI=1S/C10H8IN3O/c11-4-9-12-5-7-3-8-6-15-2-1-14(8)10(7)13-9/h1-3,5H,4,6H2
InChIKeyVYSVYJHXUDKFBV-UHFFFAOYSA-N
XLogP2.32
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.10
LogP ≤ 52.32
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,12-pentaene?
The IUPAC name of 4-(iodomethyl)-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,12-pentaene (CID 138376851) is 4-(iodomethyl)-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,12-pentaene.
What is the SMILES notation for 4-(iodomethyl)-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,12-pentaene?
The canonical SMILES for 4-(iodomethyl)-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,12-pentaene is ICc1ncc2cc3n(c2n1)C=COC3.
What is the InChIKey of 4-(iodomethyl)-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,12-pentaene?
The InChIKey is VYSVYJHXUDKFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8IN3O/c11-4-9-12-5-7-3-8-6-15-2-1-14(8)10(7)13-9/h1-3,5H,4,6H2.
What are the key properties of 4-(iodomethyl)-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,12-pentaene?
4-(iodomethyl)-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,12-pentaene has a molecular weight of 313.10 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,12-pentaene is sourced from PubChem (CID 138376851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).