5-(chloromethyl)-1-(1,4-dioxepan-6-yl)tetrazole

C7H11ClN4O2 — CID 131159526

IUPAC5-(chloromethyl)-1-(1,4-dioxepan-6-yl)tetrazole
SMILESClCc1nnnn1C1COCCOC1
InChIInChI=1S/C7H11ClN4O2/c8-3-7-9-10-11-12(7)6-4-13-1-2-14-5-6/h6H,1-5H2
InChIKeyUHFCAPHIPDFRDE-UHFFFAOYSA-N
MW218.64 g/mol
LogP-0.00
Rot. Bonds2

About 5-(chloromethyl)-1-(1,4-dioxepan-6-yl)tetrazole

5-(chloromethyl)-1-(1,4-dioxepan-6-yl)tetrazole (PubChem CID 131159526) has the molecular formula C7H11ClN4O2 and a molecular weight of 218.64 g/mol. Its IUPAC name is 5-(chloromethyl)-1-(1,4-dioxepan-6-yl)tetrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-(1,4-dioxepan-6-yl)tetrazole
PubChem CID131159526
Molecular FormulaC7H11ClN4O2
Molecular Weight218.64 g/mol
Exact Mass218.06
IUPAC Name5-(chloromethyl)-1-(1,4-dioxepan-6-yl)tetrazole
SMILESClCc1nnnn1C1COCCOC1
InChIInChI=1S/C7H11ClN4O2/c8-3-7-9-10-11-12(7)6-4-13-1-2-14-5-6/h6H,1-5H2
InChIKeyUHFCAPHIPDFRDE-UHFFFAOYSA-N
XLogP-0.00
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-(1,4-dioxepan-6-yl)tetrazole?
The IUPAC name of 5-(chloromethyl)-1-(1,4-dioxepan-6-yl)tetrazole (CID 131159526) is 5-(chloromethyl)-1-(1,4-dioxepan-6-yl)tetrazole.
What is the SMILES notation for 5-(chloromethyl)-1-(1,4-dioxepan-6-yl)tetrazole?
The canonical SMILES for 5-(chloromethyl)-1-(1,4-dioxepan-6-yl)tetrazole is ClCc1nnnn1C1COCCOC1.
What is the InChIKey of 5-(chloromethyl)-1-(1,4-dioxepan-6-yl)tetrazole?
The InChIKey is UHFCAPHIPDFRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN4O2/c8-3-7-9-10-11-12(7)6-4-13-1-2-14-5-6/h6H,1-5H2.
What are the key properties of 5-(chloromethyl)-1-(1,4-dioxepan-6-yl)tetrazole?
5-(chloromethyl)-1-(1,4-dioxepan-6-yl)tetrazole has a molecular weight of 218.64 g/mol, XLogP of -0.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-(1,4-dioxepan-6-yl)tetrazole is sourced from PubChem (CID 131159526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).