1-iodo-4-(oxolan-2-ylmethyl)piperazine

C9H17IN2O — CID 129301600

IUPAC1-iodo-4-(oxolan-2-ylmethyl)piperazine
SMILESIN1CCN(CC2CCCO2)CC1
InChIInChI=1S/C9H17IN2O/c10-12-5-3-11(4-6-12)8-9-2-1-7-13-9/h9H,1-8H2
InChIKeyLASLYXUCVUUDMB-UHFFFAOYSA-N
MW296.15 g/mol
LogP1.13
Rot. Bonds2

About 1-iodo-4-(oxolan-2-ylmethyl)piperazine

1-iodo-4-(oxolan-2-ylmethyl)piperazine (PubChem CID 129301600) has the molecular formula C9H17IN2O and a molecular weight of 296.15 g/mol. Its IUPAC name is 1-iodo-4-(oxolan-2-ylmethyl)piperazine.

Molecular Properties

Compound Name1-iodo-4-(oxolan-2-ylmethyl)piperazine
PubChem CID129301600
Molecular FormulaC9H17IN2O
Molecular Weight296.15 g/mol
Exact Mass296.04
IUPAC Name1-iodo-4-(oxolan-2-ylmethyl)piperazine
SMILESIN1CCN(CC2CCCO2)CC1
InChIInChI=1S/C9H17IN2O/c10-12-5-3-11(4-6-12)8-9-2-1-7-13-9/h9H,1-8H2
InChIKeyLASLYXUCVUUDMB-UHFFFAOYSA-N
XLogP1.13
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-(oxolan-2-ylmethyl)piperazine?
The IUPAC name of 1-iodo-4-(oxolan-2-ylmethyl)piperazine (CID 129301600) is 1-iodo-4-(oxolan-2-ylmethyl)piperazine.
What is the SMILES notation for 1-iodo-4-(oxolan-2-ylmethyl)piperazine?
The canonical SMILES for 1-iodo-4-(oxolan-2-ylmethyl)piperazine is IN1CCN(CC2CCCO2)CC1.
What is the InChIKey of 1-iodo-4-(oxolan-2-ylmethyl)piperazine?
The InChIKey is LASLYXUCVUUDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17IN2O/c10-12-5-3-11(4-6-12)8-9-2-1-7-13-9/h9H,1-8H2.
What are the key properties of 1-iodo-4-(oxolan-2-ylmethyl)piperazine?
1-iodo-4-(oxolan-2-ylmethyl)piperazine has a molecular weight of 296.15 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-(oxolan-2-ylmethyl)piperazine is sourced from PubChem (CID 129301600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).