benzo[b][1]benzazepine-11-carbonitrile

C15H10N2 — CID 612759

IUPACbenzo[b][1]benzazepine-11-carbonitrile
SMILESN#CN1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C15H10N2/c16-11-17-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)17/h1-10H
InChIKeyKMJHZCLHURUEKI-UHFFFAOYSA-N
MW218.26 g/mol
LogP3.79
Rot. Bonds

About benzo[b][1]benzazepine-11-carbonitrile

benzo[b][1]benzazepine-11-carbonitrile (PubChem CID 612759) has the molecular formula C15H10N2 and a molecular weight of 218.26 g/mol. Its IUPAC name is benzo[b][1]benzazepine-11-carbonitrile.

Molecular Properties

Compound Namebenzo[b][1]benzazepine-11-carbonitrile
PubChem CID612759
Molecular FormulaC15H10N2
Molecular Weight218.26 g/mol
Exact Mass218.08
IUPAC Namebenzo[b][1]benzazepine-11-carbonitrile
SMILESN#CN1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C15H10N2/c16-11-17-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)17/h1-10H
InChIKeyKMJHZCLHURUEKI-UHFFFAOYSA-N
XLogP3.79
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzo[b][1]benzazepine-11-carbonitrile?
The IUPAC name of benzo[b][1]benzazepine-11-carbonitrile (CID 612759) is benzo[b][1]benzazepine-11-carbonitrile.
What is the SMILES notation for benzo[b][1]benzazepine-11-carbonitrile?
The canonical SMILES for benzo[b][1]benzazepine-11-carbonitrile is N#CN1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of benzo[b][1]benzazepine-11-carbonitrile?
The InChIKey is KMJHZCLHURUEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2/c16-11-17-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)17/h1-10H.
What are the key properties of benzo[b][1]benzazepine-11-carbonitrile?
benzo[b][1]benzazepine-11-carbonitrile has a molecular weight of 218.26 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b][1]benzazepine-11-carbonitrile is sourced from PubChem (CID 612759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).