6-oxo-5H-benzo[b][1,4]benzoxazepine-10-carbonitrile

C14H8N2O2 — CID 18690880

IUPAC6-oxo-5H-benzo[b][1,4]benzoxazepine-10-carbonitrile
SMILESN#Cc1cccc2c1Oc1ccccc1NC2=O
InChIInChI=1S/C14H8N2O2/c15-8-9-4-3-5-10-13(9)18-12-7-2-1-6-11(12)16-14(10)17/h1-7H,(H,16,17)
InChIKeyKCEFSYHYJPUCKC-UHFFFAOYSA-N
MW236.23 g/mol
LogP2.92
Rot. Bonds

About 6-oxo-5H-benzo[b][1,4]benzoxazepine-10-carbonitrile

6-oxo-5H-benzo[b][1,4]benzoxazepine-10-carbonitrile (PubChem CID 18690880) has the molecular formula C14H8N2O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 6-oxo-5H-benzo[b][1,4]benzoxazepine-10-carbonitrile.

Molecular Properties

Compound Name6-oxo-5H-benzo[b][1,4]benzoxazepine-10-carbonitrile
PubChem CID18690880
Molecular FormulaC14H8N2O2
Molecular Weight236.23 g/mol
Exact Mass236.06
IUPAC Name6-oxo-5H-benzo[b][1,4]benzoxazepine-10-carbonitrile
SMILESN#Cc1cccc2c1Oc1ccccc1NC2=O
InChIInChI=1S/C14H8N2O2/c15-8-9-4-3-5-10-13(9)18-12-7-2-1-6-11(12)16-14(10)17/h1-7H,(H,16,17)
InChIKeyKCEFSYHYJPUCKC-UHFFFAOYSA-N
XLogP2.92
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-oxo-5H-benzo[b][1,4]benzoxazepine-10-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-oxo-5H-benzo[b][1,4]benzoxazepine-10-carbonitrile?
The IUPAC name of 6-oxo-5H-benzo[b][1,4]benzoxazepine-10-carbonitrile (CID 18690880) is 6-oxo-5H-benzo[b][1,4]benzoxazepine-10-carbonitrile.
What is the SMILES notation for 6-oxo-5H-benzo[b][1,4]benzoxazepine-10-carbonitrile?
The canonical SMILES for 6-oxo-5H-benzo[b][1,4]benzoxazepine-10-carbonitrile is N#Cc1cccc2c1Oc1ccccc1NC2=O.
What is the InChIKey of 6-oxo-5H-benzo[b][1,4]benzoxazepine-10-carbonitrile?
The InChIKey is KCEFSYHYJPUCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O2/c15-8-9-4-3-5-10-13(9)18-12-7-2-1-6-11(12)16-14(10)17/h1-7H,(H,16,17).
What are the key properties of 6-oxo-5H-benzo[b][1,4]benzoxazepine-10-carbonitrile?
6-oxo-5H-benzo[b][1,4]benzoxazepine-10-carbonitrile has a molecular weight of 236.23 g/mol, XLogP of 2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-5H-benzo[b][1,4]benzoxazepine-10-carbonitrile is sourced from PubChem (CID 18690880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).