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

C20H14N2O5 — CID 11646227

IUPAC9-(4-methylphenoxy)-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc(Oc2cc3c(c([N+](=O)[O-])c2)C(=O)Nc2ccccc2O3)cc1
InChIInChI=1S/C20H14N2O5/c1-12-6-8-13(9-7-12)26-14-10-16(22(24)25)19-18(11-14)27-17-5-3-2-4-15(17)21-20(19)23/h2-11H,1H3,(H,21,23)
InChIKeyCLYCUCVOJVKKRT-UHFFFAOYSA-N
MW362.34 g/mol
LogP5.05
Rot. Bonds3

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

9-(4-methylphenoxy)-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 11646227) has the molecular formula C20H14N2O5 and a molecular weight of 362.34 g/mol. Its IUPAC name is 9-(4-methylphenoxy)-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name9-(4-methylphenoxy)-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID11646227
Molecular FormulaC20H14N2O5
Molecular Weight362.34 g/mol
Exact Mass362.09
IUPAC Name9-(4-methylphenoxy)-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc(Oc2cc3c(c([N+](=O)[O-])c2)C(=O)Nc2ccccc2O3)cc1
InChIInChI=1S/C20H14N2O5/c1-12-6-8-13(9-7-12)26-14-10-16(22(24)25)19-18(11-14)27-17-5-3-2-4-15(17)21-20(19)23/h2-11H,1H3,(H,21,23)
InChIKeyCLYCUCVOJVKKRT-UHFFFAOYSA-N
XLogP5.05
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.34
LogP ≤ 55.05
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'}

Analyze 9-(4-methylphenoxy)-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one 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 9-(4-methylphenoxy)-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 9-(4-methylphenoxy)-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one (CID 11646227) is 9-(4-methylphenoxy)-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 9-(4-methylphenoxy)-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 9-(4-methylphenoxy)-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one is Cc1ccc(Oc2cc3c(c([N+](=O)[O-])c2)C(=O)Nc2ccccc2O3)cc1.
What is the InChIKey of 9-(4-methylphenoxy)-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is CLYCUCVOJVKKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O5/c1-12-6-8-13(9-7-12)26-14-10-16(22(24)25)19-18(11-14)27-17-5-3-2-4-15(17)21-20(19)23/h2-11H,1H3,(H,21,23).
What are the key properties of 9-(4-methylphenoxy)-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
9-(4-methylphenoxy)-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 362.34 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenoxy)-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 11646227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).