5-iodo-3,4-dihydro-2H-1,5-benzoxazepine

C9H10INO — CID 145151129

IUPAC5-iodo-3,4-dihydro-2H-1,5-benzoxazepine
SMILESIN1CCCOc2ccccc21
InChIInChI=1S/C9H10INO/c10-11-6-3-7-12-9-5-2-1-4-8(9)11/h1-2,4-5H,3,6-7H2
InChIKeyVZJDNJVXPAUVPW-UHFFFAOYSA-N
MW275.09 g/mol
LogP2.63
Rot. Bonds

About 5-iodo-3,4-dihydro-2H-1,5-benzoxazepine

5-iodo-3,4-dihydro-2H-1,5-benzoxazepine (PubChem CID 145151129) has the molecular formula C9H10INO and a molecular weight of 275.09 g/mol. Its IUPAC name is 5-iodo-3,4-dihydro-2H-1,5-benzoxazepine.

Molecular Properties

Compound Name5-iodo-3,4-dihydro-2H-1,5-benzoxazepine
PubChem CID145151129
Molecular FormulaC9H10INO
Molecular Weight275.09 g/mol
Exact Mass274.98
IUPAC Name5-iodo-3,4-dihydro-2H-1,5-benzoxazepine
SMILESIN1CCCOc2ccccc21
InChIInChI=1S/C9H10INO/c10-11-6-3-7-12-9-5-2-1-4-8(9)11/h1-2,4-5H,3,6-7H2
InChIKeyVZJDNJVXPAUVPW-UHFFFAOYSA-N
XLogP2.63
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.09
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-3,4-dihydro-2H-1,5-benzoxazepine?
The IUPAC name of 5-iodo-3,4-dihydro-2H-1,5-benzoxazepine (CID 145151129) is 5-iodo-3,4-dihydro-2H-1,5-benzoxazepine.
What is the SMILES notation for 5-iodo-3,4-dihydro-2H-1,5-benzoxazepine?
The canonical SMILES for 5-iodo-3,4-dihydro-2H-1,5-benzoxazepine is IN1CCCOc2ccccc21.
What is the InChIKey of 5-iodo-3,4-dihydro-2H-1,5-benzoxazepine?
The InChIKey is VZJDNJVXPAUVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INO/c10-11-6-3-7-12-9-5-2-1-4-8(9)11/h1-2,4-5H,3,6-7H2.
What are the key properties of 5-iodo-3,4-dihydro-2H-1,5-benzoxazepine?
5-iodo-3,4-dihydro-2H-1,5-benzoxazepine has a molecular weight of 275.09 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3,4-dihydro-2H-1,5-benzoxazepine is sourced from PubChem (CID 145151129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).