3-(iodomethyl)-4,5-dihydro-3H-2-benzoxepin-1-one

C11H11IO2 — CID 11012087

IUPAC3-(iodomethyl)-4,5-dihydro-3H-2-benzoxepin-1-one
SMILESO=C1OC(CI)CCc2ccccc21
InChIInChI=1S/C11H11IO2/c12-7-9-6-5-8-3-1-2-4-10(8)11(13)14-9/h1-4,9H,5-7H2
InChIKeyYBNWXYDQGJQYCG-UHFFFAOYSA-N
MW302.11 g/mol
LogP2.59
Rot. Bonds1

About 3-(iodomethyl)-4,5-dihydro-3H-2-benzoxepin-1-one

3-(iodomethyl)-4,5-dihydro-3H-2-benzoxepin-1-one (PubChem CID 11012087) has the molecular formula C11H11IO2 and a molecular weight of 302.11 g/mol. Its IUPAC name is 3-(iodomethyl)-4,5-dihydro-3H-2-benzoxepin-1-one.

Molecular Properties

Compound Name3-(iodomethyl)-4,5-dihydro-3H-2-benzoxepin-1-one
PubChem CID11012087
Molecular FormulaC11H11IO2
Molecular Weight302.11 g/mol
Exact Mass301.98
IUPAC Name3-(iodomethyl)-4,5-dihydro-3H-2-benzoxepin-1-one
SMILESO=C1OC(CI)CCc2ccccc21
InChIInChI=1S/C11H11IO2/c12-7-9-6-5-8-3-1-2-4-10(8)11(13)14-9/h1-4,9H,5-7H2
InChIKeyYBNWXYDQGJQYCG-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 52.59
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 3-(iodomethyl)-4,5-dihydro-3H-2-benzoxepin-1-one?
The IUPAC name of 3-(iodomethyl)-4,5-dihydro-3H-2-benzoxepin-1-one (CID 11012087) is 3-(iodomethyl)-4,5-dihydro-3H-2-benzoxepin-1-one.
What is the SMILES notation for 3-(iodomethyl)-4,5-dihydro-3H-2-benzoxepin-1-one?
The canonical SMILES for 3-(iodomethyl)-4,5-dihydro-3H-2-benzoxepin-1-one is O=C1OC(CI)CCc2ccccc21.
What is the InChIKey of 3-(iodomethyl)-4,5-dihydro-3H-2-benzoxepin-1-one?
The InChIKey is YBNWXYDQGJQYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IO2/c12-7-9-6-5-8-3-1-2-4-10(8)11(13)14-9/h1-4,9H,5-7H2.
What are the key properties of 3-(iodomethyl)-4,5-dihydro-3H-2-benzoxepin-1-one?
3-(iodomethyl)-4,5-dihydro-3H-2-benzoxepin-1-one has a molecular weight of 302.11 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodomethyl)-4,5-dihydro-3H-2-benzoxepin-1-one is sourced from PubChem (CID 11012087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).