5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile

C15H12N2 — CID 11160338

IUPAC5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile
SMILESN#CN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C15H12N2/c16-11-17-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)17/h1-8H,9-10H2
InChIKeyAFNACMNWIOUXLO-UHFFFAOYSA-N
MW220.28 g/mol
LogP3.40
Rot. Bonds

About 5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile

5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile (PubChem CID 11160338) has the molecular formula C15H12N2 and a molecular weight of 220.28 g/mol. Its IUPAC name is 5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile.

Molecular Properties

Compound Name5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile
PubChem CID11160338
Molecular FormulaC15H12N2
Molecular Weight220.28 g/mol
Exact Mass220.10
IUPAC Name5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile
SMILESN#CN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C15H12N2/c16-11-17-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)17/h1-8H,9-10H2
InChIKeyAFNACMNWIOUXLO-UHFFFAOYSA-N
XLogP3.40
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile?
The IUPAC name of 5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile (CID 11160338) is 5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile.
What is the SMILES notation for 5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile?
The canonical SMILES for 5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile is N#CN1c2ccccc2CCc2ccccc21.
What is the InChIKey of 5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile?
The InChIKey is AFNACMNWIOUXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2/c16-11-17-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)17/h1-8H,9-10H2.
What are the key properties of 5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile?
5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile has a molecular weight of 220.28 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile is sourced from PubChem (CID 11160338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).