8-nitrobenzo[b][1,4]benzoxazepine

C13H8N2O3 — CID 5159242

IUPAC8-nitrobenzo[b][1,4]benzoxazepine
SMILESO=[N+]([O-])c1ccc2c(c1)C=Nc1ccccc1O2
InChIInChI=1S/C13H8N2O3/c16-15(17)10-5-6-12-9(7-10)8-14-11-3-1-2-4-13(11)18-12/h1-8H
InChIKeySYLIEQPXLCNFKC-UHFFFAOYSA-N
MW240.22 g/mol
LogP3.45
Rot. Bonds1

About 8-nitrobenzo[b][1,4]benzoxazepine

8-nitrobenzo[b][1,4]benzoxazepine (PubChem CID 5159242) has the molecular formula C13H8N2O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is 8-nitrobenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name8-nitrobenzo[b][1,4]benzoxazepine
PubChem CID5159242
Molecular FormulaC13H8N2O3
Molecular Weight240.22 g/mol
Exact Mass240.05
IUPAC Name8-nitrobenzo[b][1,4]benzoxazepine
SMILESO=[N+]([O-])c1ccc2c(c1)C=Nc1ccccc1O2
InChIInChI=1S/C13H8N2O3/c16-15(17)10-5-6-12-9(7-10)8-14-11-3-1-2-4-13(11)18-12/h1-8H
InChIKeySYLIEQPXLCNFKC-UHFFFAOYSA-N
XLogP3.45
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-nitrobenzo[b][1,4]benzoxazepine?
The IUPAC name of 8-nitrobenzo[b][1,4]benzoxazepine (CID 5159242) is 8-nitrobenzo[b][1,4]benzoxazepine.
What is the SMILES notation for 8-nitrobenzo[b][1,4]benzoxazepine?
The canonical SMILES for 8-nitrobenzo[b][1,4]benzoxazepine is O=[N+]([O-])c1ccc2c(c1)C=Nc1ccccc1O2.
What is the InChIKey of 8-nitrobenzo[b][1,4]benzoxazepine?
The InChIKey is SYLIEQPXLCNFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3/c16-15(17)10-5-6-12-9(7-10)8-14-11-3-1-2-4-13(11)18-12/h1-8H.
What are the key properties of 8-nitrobenzo[b][1,4]benzoxazepine?
8-nitrobenzo[b][1,4]benzoxazepine has a molecular weight of 240.22 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitrobenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 5159242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).