benzo[b][1]benzoxepine-3,8-dicarbonitrile

C16H8N2O — CID 13158315

IUPACbenzo[b][1]benzoxepine-3,8-dicarbonitrile
SMILESN#Cc1ccc2c(c1)C=Cc1cc(C#N)ccc1O2
InChIInChI=1S/C16H8N2O/c17-9-11-1-5-15-13(7-11)3-4-14-8-12(10-18)2-6-16(14)19-15/h1-8H
InChIKeyRWRZGSZTAVXULM-UHFFFAOYSA-N
MW244.25 g/mol
LogP3.71
Rot. Bonds

About benzo[b][1]benzoxepine-3,8-dicarbonitrile

benzo[b][1]benzoxepine-3,8-dicarbonitrile (PubChem CID 13158315) has the molecular formula C16H8N2O and a molecular weight of 244.25 g/mol. Its IUPAC name is benzo[b][1]benzoxepine-3,8-dicarbonitrile.

Molecular Properties

Compound Namebenzo[b][1]benzoxepine-3,8-dicarbonitrile
PubChem CID13158315
Molecular FormulaC16H8N2O
Molecular Weight244.25 g/mol
Exact Mass244.06
IUPAC Namebenzo[b][1]benzoxepine-3,8-dicarbonitrile
SMILESN#Cc1ccc2c(c1)C=Cc1cc(C#N)ccc1O2
InChIInChI=1S/C16H8N2O/c17-9-11-1-5-15-13(7-11)3-4-14-8-12(10-18)2-6-16(14)19-15/h1-8H
InChIKeyRWRZGSZTAVXULM-UHFFFAOYSA-N
XLogP3.71
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzo[b][1]benzoxepine-3,8-dicarbonitrile?
The IUPAC name of benzo[b][1]benzoxepine-3,8-dicarbonitrile (CID 13158315) is benzo[b][1]benzoxepine-3,8-dicarbonitrile.
What is the SMILES notation for benzo[b][1]benzoxepine-3,8-dicarbonitrile?
The canonical SMILES for benzo[b][1]benzoxepine-3,8-dicarbonitrile is N#Cc1ccc2c(c1)C=Cc1cc(C#N)ccc1O2.
What is the InChIKey of benzo[b][1]benzoxepine-3,8-dicarbonitrile?
The InChIKey is RWRZGSZTAVXULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2O/c17-9-11-1-5-15-13(7-11)3-4-14-8-12(10-18)2-6-16(14)19-15/h1-8H.
What are the key properties of benzo[b][1]benzoxepine-3,8-dicarbonitrile?
benzo[b][1]benzoxepine-3,8-dicarbonitrile has a molecular weight of 244.25 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b][1]benzoxepine-3,8-dicarbonitrile is sourced from PubChem (CID 13158315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).