1-iodo-5,5-dimethyl-4,6,7,8,9,10-hexahydrocyclonona[d]triazole

C11H18IN3 — CID 155181524

IUPAC1-iodo-5,5-dimethyl-4,6,7,8,9,10-hexahydrocyclonona[d]triazole
SMILESCC1(C)CCCCCc2c(nnn2I)C1
InChIInChI=1S/C11H18IN3/c1-11(2)7-5-3-4-6-10-9(8-11)13-14-15(10)12/h3-8H2,1-2H3
InChIKeySAZSZCVYIFYRFV-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.16
Rot. Bonds

About 1-iodo-5,5-dimethyl-4,6,7,8,9,10-hexahydrocyclonona[d]triazole

1-iodo-5,5-dimethyl-4,6,7,8,9,10-hexahydrocyclonona[d]triazole (PubChem CID 155181524) has the molecular formula C11H18IN3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 1-iodo-5,5-dimethyl-4,6,7,8,9,10-hexahydrocyclonona[d]triazole.

Molecular Properties

Compound Name1-iodo-5,5-dimethyl-4,6,7,8,9,10-hexahydrocyclonona[d]triazole
PubChem CID155181524
Molecular FormulaC11H18IN3
Molecular Weight319.19 g/mol
Exact Mass319.05
IUPAC Name1-iodo-5,5-dimethyl-4,6,7,8,9,10-hexahydrocyclonona[d]triazole
SMILESCC1(C)CCCCCc2c(nnn2I)C1
InChIInChI=1S/C11H18IN3/c1-11(2)7-5-3-4-6-10-9(8-11)13-14-15(10)12/h3-8H2,1-2H3
InChIKeySAZSZCVYIFYRFV-UHFFFAOYSA-N
XLogP3.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.16
H-Bond Donors ≤ 50
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 1-iodo-5,5-dimethyl-4,6,7,8,9,10-hexahydrocyclonona[d]triazole?
The IUPAC name of 1-iodo-5,5-dimethyl-4,6,7,8,9,10-hexahydrocyclonona[d]triazole (CID 155181524) is 1-iodo-5,5-dimethyl-4,6,7,8,9,10-hexahydrocyclonona[d]triazole.
What is the SMILES notation for 1-iodo-5,5-dimethyl-4,6,7,8,9,10-hexahydrocyclonona[d]triazole?
The canonical SMILES for 1-iodo-5,5-dimethyl-4,6,7,8,9,10-hexahydrocyclonona[d]triazole is CC1(C)CCCCCc2c(nnn2I)C1.
What is the InChIKey of 1-iodo-5,5-dimethyl-4,6,7,8,9,10-hexahydrocyclonona[d]triazole?
The InChIKey is SAZSZCVYIFYRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18IN3/c1-11(2)7-5-3-4-6-10-9(8-11)13-14-15(10)12/h3-8H2,1-2H3.
What are the key properties of 1-iodo-5,5-dimethyl-4,6,7,8,9,10-hexahydrocyclonona[d]triazole?
1-iodo-5,5-dimethyl-4,6,7,8,9,10-hexahydrocyclonona[d]triazole has a molecular weight of 319.19 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-5,5-dimethyl-4,6,7,8,9,10-hexahydrocyclonona[d]triazole is sourced from PubChem (CID 155181524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).