7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one

C9H8N2O4 — CID 712158

IUPAC7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one
SMILESO=C1COc2ccc([N+](=O)[O-])cc2CN1
InChIInChI=1S/C9H8N2O4/c12-9-5-15-8-2-1-7(11(13)14)3-6(8)4-10-9/h1-3H,4-5H2,(H,10,12)
InChIKeyGPWQCPJNIXBZCX-UHFFFAOYSA-N
MW208.17 g/mol
LogP0.60
Rot. Bonds1

About 7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one

7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one (PubChem CID 712158) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is 7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one
PubChem CID712158
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Name7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one
SMILESO=C1COc2ccc([N+](=O)[O-])cc2CN1
InChIInChI=1S/C9H8N2O4/c12-9-5-15-8-2-1-7(11(13)14)3-6(8)4-10-9/h1-3H,4-5H2,(H,10,12)
InChIKeyGPWQCPJNIXBZCX-UHFFFAOYSA-N
XLogP0.60
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 50.60
H-Bond Donors ≤ 51
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'}

Analyze 7-nitro-4,5-dihydro-1,4-benzoxazepin-3-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 7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one?
The IUPAC name of 7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one (CID 712158) is 7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one is O=C1COc2ccc([N+](=O)[O-])cc2CN1.
What is the InChIKey of 7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one?
The InChIKey is GPWQCPJNIXBZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4/c12-9-5-15-8-2-1-7(11(13)14)3-6(8)4-10-9/h1-3H,4-5H2,(H,10,12).
What are the key properties of 7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one?
7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one has a molecular weight of 208.17 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one is sourced from PubChem (CID 712158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).