9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde

C11H9IO2 — CID 54089702

IUPAC9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde
SMILESO=CC1=Cc2cccc(I)c2OCC1
InChIInChI=1S/C11H9IO2/c12-10-3-1-2-9-6-8(7-13)4-5-14-11(9)10/h1-3,6-7H,4-5H2
InChIKeyNYZDBLBYPIWAIV-UHFFFAOYSA-N
MW300.09 g/mol
LogP2.66
Rot. Bonds1

About 9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde

9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde (PubChem CID 54089702) has the molecular formula C11H9IO2 and a molecular weight of 300.09 g/mol. Its IUPAC name is 9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde.

Molecular Properties

Compound Name9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde
PubChem CID54089702
Molecular FormulaC11H9IO2
Molecular Weight300.09 g/mol
Exact Mass299.96
IUPAC Name9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde
SMILESO=CC1=Cc2cccc(I)c2OCC1
InChIInChI=1S/C11H9IO2/c12-10-3-1-2-9-6-8(7-13)4-5-14-11(9)10/h1-3,6-7H,4-5H2
InChIKeyNYZDBLBYPIWAIV-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.09
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde?
The IUPAC name of 9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde (CID 54089702) is 9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde.
What is the SMILES notation for 9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde?
The canonical SMILES for 9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde is O=CC1=Cc2cccc(I)c2OCC1.
What is the InChIKey of 9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde?
The InChIKey is NYZDBLBYPIWAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IO2/c12-10-3-1-2-9-6-8(7-13)4-5-14-11(9)10/h1-3,6-7H,4-5H2.
What are the key properties of 9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde?
9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde has a molecular weight of 300.09 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde is sourced from PubChem (CID 54089702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).