(4S,6R)-5-(iodomethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-ene

C10H16IN3 — CID 118320487

IUPAC(4S,6R)-5-(iodomethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-ene
SMILESICC1[C@H]2CCC3=C(CC[C@@H]12)NNN3
InChIInChI=1S/C10H16IN3/c11-5-8-6-1-3-9-10(13-14-12-9)4-2-7(6)8/h6-8,12-14H,1-5H2/t6-,7+,8?
InChIKeyPNJBJIIEODBAQB-DHBOJHSNSA-N
MW305.16 g/mol
LogP1.68
Rot. Bonds1

About (4S,6R)-5-(iodomethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-ene

(4S,6R)-5-(iodomethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-ene (PubChem CID 118320487) has the molecular formula C10H16IN3 and a molecular weight of 305.16 g/mol. Its IUPAC name is (4S,6R)-5-(iodomethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-ene.

Molecular Properties

Compound Name(4S,6R)-5-(iodomethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-ene
PubChem CID118320487
Molecular FormulaC10H16IN3
Molecular Weight305.16 g/mol
Exact Mass305.04
IUPAC Name(4S,6R)-5-(iodomethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-ene
SMILESICC1[C@H]2CCC3=C(CC[C@@H]12)NNN3
InChIInChI=1S/C10H16IN3/c11-5-8-6-1-3-9-10(13-14-12-9)4-2-7(6)8/h6-8,12-14H,1-5H2/t6-,7+,8?
InChIKeyPNJBJIIEODBAQB-DHBOJHSNSA-N
XLogP1.68
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (4S,6R)-5-(iodomethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-ene?
The IUPAC name of (4S,6R)-5-(iodomethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-ene (CID 118320487) is (4S,6R)-5-(iodomethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-ene.
What is the SMILES notation for (4S,6R)-5-(iodomethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-ene?
The canonical SMILES for (4S,6R)-5-(iodomethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-ene is ICC1[C@H]2CCC3=C(CC[C@@H]12)NNN3.
What is the InChIKey of (4S,6R)-5-(iodomethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-ene?
The InChIKey is PNJBJIIEODBAQB-DHBOJHSNSA-N. The full InChI is InChI=1S/C10H16IN3/c11-5-8-6-1-3-9-10(13-14-12-9)4-2-7(6)8/h6-8,12-14H,1-5H2/t6-,7+,8?.
What are the key properties of (4S,6R)-5-(iodomethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-ene?
(4S,6R)-5-(iodomethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-ene has a molecular weight of 305.16 g/mol, XLogP of 1.68, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-5-(iodomethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-ene is sourced from PubChem (CID 118320487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).