8-nitro-1,5-benzoxathiepin-3-one

C9H7NO4S — CID 122199105

IUPAC8-nitro-1,5-benzoxathiepin-3-one
SMILESO=C1COc2cc([N+](=O)[O-])ccc2SC1
InChIInChI=1S/C9H7NO4S/c11-7-4-14-8-3-6(10(12)13)1-2-9(8)15-5-7/h1-3H,4-5H2
InChIKeyIAPVGYGZEQYUBR-UHFFFAOYSA-N
MW225.22 g/mol
LogP1.65
Rot. Bonds1

About 8-nitro-1,5-benzoxathiepin-3-one

8-nitro-1,5-benzoxathiepin-3-one (PubChem CID 122199105) has the molecular formula C9H7NO4S and a molecular weight of 225.22 g/mol. Its IUPAC name is 8-nitro-1,5-benzoxathiepin-3-one.

Molecular Properties

Compound Name8-nitro-1,5-benzoxathiepin-3-one
PubChem CID122199105
Molecular FormulaC9H7NO4S
Molecular Weight225.22 g/mol
Exact Mass225.01
IUPAC Name8-nitro-1,5-benzoxathiepin-3-one
SMILESO=C1COc2cc([N+](=O)[O-])ccc2SC1
InChIInChI=1S/C9H7NO4S/c11-7-4-14-8-3-6(10(12)13)1-2-9(8)15-5-7/h1-3H,4-5H2
InChIKeyIAPVGYGZEQYUBR-UHFFFAOYSA-N
XLogP1.65
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.65
H-Bond Donors ≤ 50
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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Related Compounds

3,7-dinitrophenoxathiine
CID 24973293
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4-methyl-8-nitro-5H-1,4-benzoxazepin-3-one
CID 175121181
7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one
CID 712158
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3,6-dinitro-9H-xanthene
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6-nitro-3H-1-benzothiophen-2-one
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2-methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one
CID 71520775
1-(6-nitro-2H-thiochromen-3-yl)ethanone
CID 15055304
6-nitro-3,4-dihydro-2H-thiochromen-4-ol
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6-nitro-2H-chromene-3-carbaldehyde
CID 16769718

Frequently Asked Questions

What is the IUPAC name of 8-nitro-1,5-benzoxathiepin-3-one?
The IUPAC name of 8-nitro-1,5-benzoxathiepin-3-one (CID 122199105) is 8-nitro-1,5-benzoxathiepin-3-one.
What is the SMILES notation for 8-nitro-1,5-benzoxathiepin-3-one?
The canonical SMILES for 8-nitro-1,5-benzoxathiepin-3-one is O=C1COc2cc([N+](=O)[O-])ccc2SC1.
What is the InChIKey of 8-nitro-1,5-benzoxathiepin-3-one?
The InChIKey is IAPVGYGZEQYUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4S/c11-7-4-14-8-3-6(10(12)13)1-2-9(8)15-5-7/h1-3H,4-5H2.
What are the key properties of 8-nitro-1,5-benzoxathiepin-3-one?
8-nitro-1,5-benzoxathiepin-3-one has a molecular weight of 225.22 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-1,5-benzoxathiepin-3-one is sourced from PubChem (CID 122199105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).