11-iodo-1,2,3,4,4a,6,11,11a-octahydrobenzo[c][1]benzoxepine

C14H17IO — CID 138482138

IUPAC11-iodo-1,2,3,4,4a,6,11,11a-octahydrobenzo[c][1]benzoxepine
SMILESIC1c2ccccc2COC2CCCCC21
InChIInChI=1S/C14H17IO/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-2,5-6,12-14H,3-4,7-9H2
InChIKeyULFJAGFHALJVRE-UHFFFAOYSA-N
MW328.19 g/mol
LogP4.25
Rot. Bonds

About 11-iodo-1,2,3,4,4a,6,11,11a-octahydrobenzo[c][1]benzoxepine

11-iodo-1,2,3,4,4a,6,11,11a-octahydrobenzo[c][1]benzoxepine (PubChem CID 138482138) has the molecular formula C14H17IO and a molecular weight of 328.19 g/mol. Its IUPAC name is 11-iodo-1,2,3,4,4a,6,11,11a-octahydrobenzo[c][1]benzoxepine.

Molecular Properties

Compound Name11-iodo-1,2,3,4,4a,6,11,11a-octahydrobenzo[c][1]benzoxepine
PubChem CID138482138
Molecular FormulaC14H17IO
Molecular Weight328.19 g/mol
Exact Mass328.03
IUPAC Name11-iodo-1,2,3,4,4a,6,11,11a-octahydrobenzo[c][1]benzoxepine
SMILESIC1c2ccccc2COC2CCCCC21
InChIInChI=1S/C14H17IO/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-2,5-6,12-14H,3-4,7-9H2
InChIKeyULFJAGFHALJVRE-UHFFFAOYSA-N
XLogP4.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 11-iodo-1,2,3,4,4a,6,11,11a-octahydrobenzo[c][1]benzoxepine?
The IUPAC name of 11-iodo-1,2,3,4,4a,6,11,11a-octahydrobenzo[c][1]benzoxepine (CID 138482138) is 11-iodo-1,2,3,4,4a,6,11,11a-octahydrobenzo[c][1]benzoxepine.
What is the SMILES notation for 11-iodo-1,2,3,4,4a,6,11,11a-octahydrobenzo[c][1]benzoxepine?
The canonical SMILES for 11-iodo-1,2,3,4,4a,6,11,11a-octahydrobenzo[c][1]benzoxepine is IC1c2ccccc2COC2CCCCC21.
What is the InChIKey of 11-iodo-1,2,3,4,4a,6,11,11a-octahydrobenzo[c][1]benzoxepine?
The InChIKey is ULFJAGFHALJVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-2,5-6,12-14H,3-4,7-9H2.
What are the key properties of 11-iodo-1,2,3,4,4a,6,11,11a-octahydrobenzo[c][1]benzoxepine?
11-iodo-1,2,3,4,4a,6,11,11a-octahydrobenzo[c][1]benzoxepine has a molecular weight of 328.19 g/mol, XLogP of 4.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-iodo-1,2,3,4,4a,6,11,11a-octahydrobenzo[c][1]benzoxepine is sourced from PubChem (CID 138482138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).