benzo[b][1,4]benzoxazepine-6-carbonitrile

C14H8N2O — CID 15629768

IUPACbenzo[b][1,4]benzoxazepine-6-carbonitrile
SMILESN#CC1=Nc2ccccc2Oc2ccccc21
InChIInChI=1S/C14H8N2O/c15-9-12-10-5-1-3-7-13(10)17-14-8-4-2-6-11(14)16-12/h1-8H
InChIKeyMGCQTDLMPZMNPP-UHFFFAOYSA-N
MW220.23 g/mol
LogP3.44
Rot. Bonds

About benzo[b][1,4]benzoxazepine-6-carbonitrile

benzo[b][1,4]benzoxazepine-6-carbonitrile (PubChem CID 15629768) has the molecular formula C14H8N2O and a molecular weight of 220.23 g/mol. Its IUPAC name is benzo[b][1,4]benzoxazepine-6-carbonitrile.

Molecular Properties

Compound Namebenzo[b][1,4]benzoxazepine-6-carbonitrile
PubChem CID15629768
Molecular FormulaC14H8N2O
Molecular Weight220.23 g/mol
Exact Mass220.06
IUPAC Namebenzo[b][1,4]benzoxazepine-6-carbonitrile
SMILESN#CC1=Nc2ccccc2Oc2ccccc21
InChIInChI=1S/C14H8N2O/c15-9-12-10-5-1-3-7-13(10)17-14-8-4-2-6-11(14)16-12/h1-8H
InChIKeyMGCQTDLMPZMNPP-UHFFFAOYSA-N
XLogP3.44
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzo[b][1,4]benzoxazepine-6-carbonitrile?
The IUPAC name of benzo[b][1,4]benzoxazepine-6-carbonitrile (CID 15629768) is benzo[b][1,4]benzoxazepine-6-carbonitrile.
What is the SMILES notation for benzo[b][1,4]benzoxazepine-6-carbonitrile?
The canonical SMILES for benzo[b][1,4]benzoxazepine-6-carbonitrile is N#CC1=Nc2ccccc2Oc2ccccc21.
What is the InChIKey of benzo[b][1,4]benzoxazepine-6-carbonitrile?
The InChIKey is MGCQTDLMPZMNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O/c15-9-12-10-5-1-3-7-13(10)17-14-8-4-2-6-11(14)16-12/h1-8H.
What are the key properties of benzo[b][1,4]benzoxazepine-6-carbonitrile?
benzo[b][1,4]benzoxazepine-6-carbonitrile has a molecular weight of 220.23 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b][1,4]benzoxazepine-6-carbonitrile is sourced from PubChem (CID 15629768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).