7-(1-iodoethyl)-7-methyl-1,4-oxazepane

C8H16INO — CID 144676125

IUPAC7-(1-iodoethyl)-7-methyl-1,4-oxazepane
SMILESCC(I)C1(C)CCNCCO1
InChIInChI=1S/C8H16INO/c1-7(9)8(2)3-4-10-5-6-11-8/h7,10H,3-6H2,1-2H3
InChIKeyUWLXSOWCLXCBMN-UHFFFAOYSA-N
MW269.13 g/mol
LogP1.58
Rot. Bonds1

About 7-(1-iodoethyl)-7-methyl-1,4-oxazepane

7-(1-iodoethyl)-7-methyl-1,4-oxazepane (PubChem CID 144676125) has the molecular formula C8H16INO and a molecular weight of 269.13 g/mol. Its IUPAC name is 7-(1-iodoethyl)-7-methyl-1,4-oxazepane.

Molecular Properties

Compound Name7-(1-iodoethyl)-7-methyl-1,4-oxazepane
PubChem CID144676125
Molecular FormulaC8H16INO
Molecular Weight269.13 g/mol
Exact Mass269.03
IUPAC Name7-(1-iodoethyl)-7-methyl-1,4-oxazepane
SMILESCC(I)C1(C)CCNCCO1
InChIInChI=1S/C8H16INO/c1-7(9)8(2)3-4-10-5-6-11-8/h7,10H,3-6H2,1-2H3
InChIKeyUWLXSOWCLXCBMN-UHFFFAOYSA-N
XLogP1.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 7-(1-iodoethyl)-7-methyl-1,4-oxazepane?
The IUPAC name of 7-(1-iodoethyl)-7-methyl-1,4-oxazepane (CID 144676125) is 7-(1-iodoethyl)-7-methyl-1,4-oxazepane.
What is the SMILES notation for 7-(1-iodoethyl)-7-methyl-1,4-oxazepane?
The canonical SMILES for 7-(1-iodoethyl)-7-methyl-1,4-oxazepane is CC(I)C1(C)CCNCCO1.
What is the InChIKey of 7-(1-iodoethyl)-7-methyl-1,4-oxazepane?
The InChIKey is UWLXSOWCLXCBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16INO/c1-7(9)8(2)3-4-10-5-6-11-8/h7,10H,3-6H2,1-2H3.
What are the key properties of 7-(1-iodoethyl)-7-methyl-1,4-oxazepane?
7-(1-iodoethyl)-7-methyl-1,4-oxazepane has a molecular weight of 269.13 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-iodoethyl)-7-methyl-1,4-oxazepane is sourced from PubChem (CID 144676125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).