7-(iodomethyl)-3-methyl-4,5,6,7-tetrahydrooxazepine

C7H12INO — CID 102242956

IUPAC7-(iodomethyl)-3-methyl-4,5,6,7-tetrahydrooxazepine
SMILESCC1=NOC(CI)CCC1
InChIInChI=1S/C7H12INO/c1-6-3-2-4-7(5-8)10-9-6/h7H,2-5H2,1H3
InChIKeyRATIFQVEDDDOPI-UHFFFAOYSA-N
MW253.08 g/mol
LogP2.37
Rot. Bonds1

About 7-(iodomethyl)-3-methyl-4,5,6,7-tetrahydrooxazepine

7-(iodomethyl)-3-methyl-4,5,6,7-tetrahydrooxazepine (PubChem CID 102242956) has the molecular formula C7H12INO and a molecular weight of 253.08 g/mol. Its IUPAC name is 7-(iodomethyl)-3-methyl-4,5,6,7-tetrahydrooxazepine.

Molecular Properties

Compound Name7-(iodomethyl)-3-methyl-4,5,6,7-tetrahydrooxazepine
PubChem CID102242956
Molecular FormulaC7H12INO
Molecular Weight253.08 g/mol
Exact Mass253.00
IUPAC Name7-(iodomethyl)-3-methyl-4,5,6,7-tetrahydrooxazepine
SMILESCC1=NOC(CI)CCC1
InChIInChI=1S/C7H12INO/c1-6-3-2-4-7(5-8)10-9-6/h7H,2-5H2,1H3
InChIKeyRATIFQVEDDDOPI-UHFFFAOYSA-N
XLogP2.37
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.08
LogP ≤ 52.37
H-Bond Donors ≤ 50
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-(iodomethyl)-3-methyl-4,5,6,7-tetrahydrooxazepine?
The IUPAC name of 7-(iodomethyl)-3-methyl-4,5,6,7-tetrahydrooxazepine (CID 102242956) is 7-(iodomethyl)-3-methyl-4,5,6,7-tetrahydrooxazepine.
What is the SMILES notation for 7-(iodomethyl)-3-methyl-4,5,6,7-tetrahydrooxazepine?
The canonical SMILES for 7-(iodomethyl)-3-methyl-4,5,6,7-tetrahydrooxazepine is CC1=NOC(CI)CCC1.
What is the InChIKey of 7-(iodomethyl)-3-methyl-4,5,6,7-tetrahydrooxazepine?
The InChIKey is RATIFQVEDDDOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12INO/c1-6-3-2-4-7(5-8)10-9-6/h7H,2-5H2,1H3.
What are the key properties of 7-(iodomethyl)-3-methyl-4,5,6,7-tetrahydrooxazepine?
7-(iodomethyl)-3-methyl-4,5,6,7-tetrahydrooxazepine has a molecular weight of 253.08 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(iodomethyl)-3-methyl-4,5,6,7-tetrahydrooxazepine is sourced from PubChem (CID 102242956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).