7-(4-bromophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one

C19H11BrN2O5 — CID 1043672

IUPAC7-(4-bromophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2ccccc2Oc2cc([N+](=O)[O-])cc(Oc3ccc(Br)cc3)c21
InChIInChI=1S/C19H11BrN2O5/c20-11-5-7-13(8-6-11)26-16-9-12(22(24)25)10-17-18(16)19(23)21-14-3-1-2-4-15(14)27-17/h1-10H,(H,21,23)
InChIKeyGDECPDFQIBQMRI-UHFFFAOYSA-N
MW427.21 g/mol
LogP5.51
Rot. Bonds3

About 7-(4-bromophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one

7-(4-bromophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 1043672) has the molecular formula C19H11BrN2O5 and a molecular weight of 427.21 g/mol. Its IUPAC name is 7-(4-bromophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name7-(4-bromophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID1043672
Molecular FormulaC19H11BrN2O5
Molecular Weight427.21 g/mol
Exact Mass425.99
IUPAC Name7-(4-bromophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2ccccc2Oc2cc([N+](=O)[O-])cc(Oc3ccc(Br)cc3)c21
InChIInChI=1S/C19H11BrN2O5/c20-11-5-7-13(8-6-11)26-16-9-12(22(24)25)10-17-18(16)19(23)21-14-3-1-2-4-15(14)27-17/h1-10H,(H,21,23)
InChIKeyGDECPDFQIBQMRI-UHFFFAOYSA-N
XLogP5.51
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.21
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-(4-bromophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 7-(4-bromophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one (CID 1043672) is 7-(4-bromophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 7-(4-bromophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 7-(4-bromophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2ccccc2Oc2cc([N+](=O)[O-])cc(Oc3ccc(Br)cc3)c21.
What is the InChIKey of 7-(4-bromophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is GDECPDFQIBQMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrN2O5/c20-11-5-7-13(8-6-11)26-16-9-12(22(24)25)10-17-18(16)19(23)21-14-3-1-2-4-15(14)27-17/h1-10H,(H,21,23).
What are the key properties of 7-(4-bromophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
7-(4-bromophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 427.21 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 1043672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).