11-iodobenzo[b][1]benzazepine-5,6-dione

C14H8INO2 — CID 139448452

IUPAC11-iodobenzo[b][1]benzazepine-5,6-dione
SMILESO=c1c(=O)c2ccccc2n(I)c2ccccc12
InChIInChI=1S/C14H8INO2/c15-16-11-7-3-1-5-9(11)13(17)14(18)10-6-2-4-8-12(10)16/h1-8H
InChIKeyRUNQKISWWFJTLJ-UHFFFAOYSA-N
MW349.13 g/mol
LogP2.71
Rot. Bonds

About 11-iodobenzo[b][1]benzazepine-5,6-dione

11-iodobenzo[b][1]benzazepine-5,6-dione (PubChem CID 139448452) has the molecular formula C14H8INO2 and a molecular weight of 349.13 g/mol. Its IUPAC name is 11-iodobenzo[b][1]benzazepine-5,6-dione.

Molecular Properties

Compound Name11-iodobenzo[b][1]benzazepine-5,6-dione
PubChem CID139448452
Molecular FormulaC14H8INO2
Molecular Weight349.13 g/mol
Exact Mass348.96
IUPAC Name11-iodobenzo[b][1]benzazepine-5,6-dione
SMILESO=c1c(=O)c2ccccc2n(I)c2ccccc12
InChIInChI=1S/C14H8INO2/c15-16-11-7-3-1-5-9(11)13(17)14(18)10-6-2-4-8-12(10)16/h1-8H
InChIKeyRUNQKISWWFJTLJ-UHFFFAOYSA-N
XLogP2.71
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.13
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-iodobenzo[b][1]benzazepine-5,6-dione?
The IUPAC name of 11-iodobenzo[b][1]benzazepine-5,6-dione (CID 139448452) is 11-iodobenzo[b][1]benzazepine-5,6-dione.
What is the SMILES notation for 11-iodobenzo[b][1]benzazepine-5,6-dione?
The canonical SMILES for 11-iodobenzo[b][1]benzazepine-5,6-dione is O=c1c(=O)c2ccccc2n(I)c2ccccc12.
What is the InChIKey of 11-iodobenzo[b][1]benzazepine-5,6-dione?
The InChIKey is RUNQKISWWFJTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8INO2/c15-16-11-7-3-1-5-9(11)13(17)14(18)10-6-2-4-8-12(10)16/h1-8H.
What are the key properties of 11-iodobenzo[b][1]benzazepine-5,6-dione?
11-iodobenzo[b][1]benzazepine-5,6-dione has a molecular weight of 349.13 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-iodobenzo[b][1]benzazepine-5,6-dione is sourced from PubChem (CID 139448452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).