11-iodo-5,6-dihydrobenzo[b][1,4]benzodiazepine

C13H11IN2 — CID 139448441

IUPAC11-iodo-5,6-dihydrobenzo[b][1,4]benzodiazepine
SMILESIN1c2ccccc2CNc2ccccc21
InChIInChI=1S/C13H11IN2/c14-16-12-7-3-1-5-10(12)9-15-11-6-2-4-8-13(11)16/h1-8,15H,9H2
InChIKeyXVUFZRUZSVHGCZ-UHFFFAOYSA-N
MW322.15 g/mol
LogP4.10
Rot. Bonds

About 11-iodo-5,6-dihydrobenzo[b][1,4]benzodiazepine

11-iodo-5,6-dihydrobenzo[b][1,4]benzodiazepine (PubChem CID 139448441) has the molecular formula C13H11IN2 and a molecular weight of 322.15 g/mol. Its IUPAC name is 11-iodo-5,6-dihydrobenzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name11-iodo-5,6-dihydrobenzo[b][1,4]benzodiazepine
PubChem CID139448441
Molecular FormulaC13H11IN2
Molecular Weight322.15 g/mol
Exact Mass322.00
IUPAC Name11-iodo-5,6-dihydrobenzo[b][1,4]benzodiazepine
SMILESIN1c2ccccc2CNc2ccccc21
InChIInChI=1S/C13H11IN2/c14-16-12-7-3-1-5-10(12)9-15-11-6-2-4-8-13(11)16/h1-8,15H,9H2
InChIKeyXVUFZRUZSVHGCZ-UHFFFAOYSA-N
XLogP4.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 54.10
H-Bond Donors ≤ 51
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-5,6-dihydrobenzo[b][1,4]benzodiazepine?
The IUPAC name of 11-iodo-5,6-dihydrobenzo[b][1,4]benzodiazepine (CID 139448441) is 11-iodo-5,6-dihydrobenzo[b][1,4]benzodiazepine.
What is the SMILES notation for 11-iodo-5,6-dihydrobenzo[b][1,4]benzodiazepine?
The canonical SMILES for 11-iodo-5,6-dihydrobenzo[b][1,4]benzodiazepine is IN1c2ccccc2CNc2ccccc21.
What is the InChIKey of 11-iodo-5,6-dihydrobenzo[b][1,4]benzodiazepine?
The InChIKey is XVUFZRUZSVHGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2/c14-16-12-7-3-1-5-10(12)9-15-11-6-2-4-8-13(11)16/h1-8,15H,9H2.
What are the key properties of 11-iodo-5,6-dihydrobenzo[b][1,4]benzodiazepine?
11-iodo-5,6-dihydrobenzo[b][1,4]benzodiazepine has a molecular weight of 322.15 g/mol, XLogP of 4.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-iodo-5,6-dihydrobenzo[b][1,4]benzodiazepine is sourced from PubChem (CID 139448441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).