1-(8-nitro-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone

C15H12N2O4 — CID 3796244

IUPAC1-(8-nitro-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone
SMILESCC(=O)N1Cc2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIInChI=1S/C15H12N2O4/c1-10(18)16-9-11-8-12(17(19)20)6-7-14(11)21-15-5-3-2-4-13(15)16/h2-8H,9H2,1H3
InChIKeyCGZHSLYTYIXHQY-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.25
Rot. Bonds1

About 1-(8-nitro-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone

1-(8-nitro-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone (PubChem CID 3796244) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-(8-nitro-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone.

Molecular Properties

Compound Name1-(8-nitro-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone
PubChem CID3796244
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name1-(8-nitro-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone
SMILESCC(=O)N1Cc2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIInChI=1S/C15H12N2O4/c1-10(18)16-9-11-8-12(17(19)20)6-7-14(11)21-15-5-3-2-4-13(15)16/h2-8H,9H2,1H3
InChIKeyCGZHSLYTYIXHQY-UHFFFAOYSA-N
XLogP3.25
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.25
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 1-(8-nitro-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone?
The IUPAC name of 1-(8-nitro-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone (CID 3796244) is 1-(8-nitro-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone.
What is the SMILES notation for 1-(8-nitro-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone?
The canonical SMILES for 1-(8-nitro-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone is CC(=O)N1Cc2cc([N+](=O)[O-])ccc2Oc2ccccc21.
What is the InChIKey of 1-(8-nitro-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone?
The InChIKey is CGZHSLYTYIXHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-10(18)16-9-11-8-12(17(19)20)6-7-14(11)21-15-5-3-2-4-13(15)16/h2-8H,9H2,1H3.
What are the key properties of 1-(8-nitro-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone?
1-(8-nitro-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone has a molecular weight of 284.27 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-nitro-6H-benzo[b][1,4]benzoxazepin-5-yl)ethanone is sourced from PubChem (CID 3796244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).