5-(2-iodoethyl)-1-octyltetrazole

C11H21IN4 — CID 134862565

IUPAC5-(2-iodoethyl)-1-octyltetrazole
SMILESCCCCCCCCn1nnnc1CCI
InChIInChI=1S/C11H21IN4/c1-2-3-4-5-6-7-10-16-11(8-9-12)13-14-15-16/h2-10H2,1H3
InChIKeyKVSNUFSHDULOIZ-UHFFFAOYSA-N
MW336.22 g/mol
LogP3.01
Rot. Bonds9

About 5-(2-iodoethyl)-1-octyltetrazole

5-(2-iodoethyl)-1-octyltetrazole (PubChem CID 134862565) has the molecular formula C11H21IN4 and a molecular weight of 336.22 g/mol. Its IUPAC name is 5-(2-iodoethyl)-1-octyltetrazole.

Molecular Properties

Compound Name5-(2-iodoethyl)-1-octyltetrazole
PubChem CID134862565
Molecular FormulaC11H21IN4
Molecular Weight336.22 g/mol
Exact Mass336.08
IUPAC Name5-(2-iodoethyl)-1-octyltetrazole
SMILESCCCCCCCCn1nnnc1CCI
InChIInChI=1S/C11H21IN4/c1-2-3-4-5-6-7-10-16-11(8-9-12)13-14-15-16/h2-10H2,1H3
InChIKeyKVSNUFSHDULOIZ-UHFFFAOYSA-N
XLogP3.01
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 5-(2-iodoethyl)-1-octyltetrazole?
The IUPAC name of 5-(2-iodoethyl)-1-octyltetrazole (CID 134862565) is 5-(2-iodoethyl)-1-octyltetrazole.
What is the SMILES notation for 5-(2-iodoethyl)-1-octyltetrazole?
The canonical SMILES for 5-(2-iodoethyl)-1-octyltetrazole is CCCCCCCCn1nnnc1CCI.
What is the InChIKey of 5-(2-iodoethyl)-1-octyltetrazole?
The InChIKey is KVSNUFSHDULOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21IN4/c1-2-3-4-5-6-7-10-16-11(8-9-12)13-14-15-16/h2-10H2,1H3.
What are the key properties of 5-(2-iodoethyl)-1-octyltetrazole?
5-(2-iodoethyl)-1-octyltetrazole has a molecular weight of 336.22 g/mol, XLogP of 3.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-iodoethyl)-1-octyltetrazole is sourced from PubChem (CID 134862565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).