11-iodo-7,8,9,10-tetrahydro-6H-benzo[b][1]benzazepin-5-one

C14H14INO — CID 139448483

IUPAC11-iodo-7,8,9,10-tetrahydro-6H-benzo[b][1]benzazepin-5-one
SMILESO=C1CC2=C(CCCC2)N(I)c2ccccc21
InChIInChI=1S/C14H14INO/c15-16-12-7-3-1-5-10(12)9-14(17)11-6-2-4-8-13(11)16/h2,4,6,8H,1,3,5,7,9H2
InChIKeyGMFHSHURFNUJDQ-UHFFFAOYSA-N
MW339.18 g/mol
LogP4.26
Rot. Bonds

About 11-iodo-7,8,9,10-tetrahydro-6H-benzo[b][1]benzazepin-5-one

11-iodo-7,8,9,10-tetrahydro-6H-benzo[b][1]benzazepin-5-one (PubChem CID 139448483) has the molecular formula C14H14INO and a molecular weight of 339.18 g/mol. Its IUPAC name is 11-iodo-7,8,9,10-tetrahydro-6H-benzo[b][1]benzazepin-5-one.

Molecular Properties

Compound Name11-iodo-7,8,9,10-tetrahydro-6H-benzo[b][1]benzazepin-5-one
PubChem CID139448483
Molecular FormulaC14H14INO
Molecular Weight339.18 g/mol
Exact Mass339.01
IUPAC Name11-iodo-7,8,9,10-tetrahydro-6H-benzo[b][1]benzazepin-5-one
SMILESO=C1CC2=C(CCCC2)N(I)c2ccccc21
InChIInChI=1S/C14H14INO/c15-16-12-7-3-1-5-10(12)9-14(17)11-6-2-4-8-13(11)16/h2,4,6,8H,1,3,5,7,9H2
InChIKeyGMFHSHURFNUJDQ-UHFFFAOYSA-N
XLogP4.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 54.26
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 11-iodo-7,8,9,10-tetrahydro-6H-benzo[b][1]benzazepin-5-one?
The IUPAC name of 11-iodo-7,8,9,10-tetrahydro-6H-benzo[b][1]benzazepin-5-one (CID 139448483) is 11-iodo-7,8,9,10-tetrahydro-6H-benzo[b][1]benzazepin-5-one.
What is the SMILES notation for 11-iodo-7,8,9,10-tetrahydro-6H-benzo[b][1]benzazepin-5-one?
The canonical SMILES for 11-iodo-7,8,9,10-tetrahydro-6H-benzo[b][1]benzazepin-5-one is O=C1CC2=C(CCCC2)N(I)c2ccccc21.
What is the InChIKey of 11-iodo-7,8,9,10-tetrahydro-6H-benzo[b][1]benzazepin-5-one?
The InChIKey is GMFHSHURFNUJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14INO/c15-16-12-7-3-1-5-10(12)9-14(17)11-6-2-4-8-13(11)16/h2,4,6,8H,1,3,5,7,9H2.
What are the key properties of 11-iodo-7,8,9,10-tetrahydro-6H-benzo[b][1]benzazepin-5-one?
11-iodo-7,8,9,10-tetrahydro-6H-benzo[b][1]benzazepin-5-one has a molecular weight of 339.18 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-iodo-7,8,9,10-tetrahydro-6H-benzo[b][1]benzazepin-5-one is sourced from PubChem (CID 139448483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).