5-nitro-3,4-dihydro-1H-2λ6,1-benzothiazine 2,2-dioxide

C8H8N2O4S — CID 162715820

IUPAC5-nitro-3,4-dihydro-1H-2λ6,1-benzothiazine 2,2-dioxide
SMILESO=[N+]([O-])c1cccc2c1CCS(=O)(=O)N2
InChIInChI=1S/C8H8N2O4S/c11-10(12)8-3-1-2-7-6(8)4-5-15(13,14)9-7/h1-3,9H,4-5H2
InChIKeyRLHNMKKOQHDXIC-UHFFFAOYSA-N
MW228.23 g/mol
LogP0.89
Rot. Bonds1

About 5-nitro-3,4-dihydro-1H-2λ6,1-benzothiazine 2,2-dioxide

5-nitro-3,4-dihydro-1H-2λ6,1-benzothiazine 2,2-dioxide (PubChem CID 162715820) has the molecular formula C8H8N2O4S and a molecular weight of 228.23 g/mol. Its IUPAC name is 5-nitro-3,4-dihydro-1H-2λ6,1-benzothiazine 2,2-dioxide.

Molecular Properties

Compound Name5-nitro-3,4-dihydro-1H-2λ6,1-benzothiazine 2,2-dioxide
PubChem CID162715820
Molecular FormulaC8H8N2O4S
Molecular Weight228.23 g/mol
Exact Mass228.02
IUPAC Name5-nitro-3,4-dihydro-1H-2λ6,1-benzothiazine 2,2-dioxide
SMILESO=[N+]([O-])c1cccc2c1CCS(=O)(=O)N2
InChIInChI=1S/C8H8N2O4S/c11-10(12)8-3-1-2-7-6(8)4-5-15(13,14)9-7/h1-3,9H,4-5H2
InChIKeyRLHNMKKOQHDXIC-UHFFFAOYSA-N
XLogP0.89
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 50.89
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-3,4-dihydro-1H-2λ6,1-benzothiazine 2,2-dioxide?
The IUPAC name of 5-nitro-3,4-dihydro-1H-2λ6,1-benzothiazine 2,2-dioxide (CID 162715820) is 5-nitro-3,4-dihydro-1H-2λ6,1-benzothiazine 2,2-dioxide.
What is the SMILES notation for 5-nitro-3,4-dihydro-1H-2λ6,1-benzothiazine 2,2-dioxide?
The canonical SMILES for 5-nitro-3,4-dihydro-1H-2λ6,1-benzothiazine 2,2-dioxide is O=[N+]([O-])c1cccc2c1CCS(=O)(=O)N2.
What is the InChIKey of 5-nitro-3,4-dihydro-1H-2λ6,1-benzothiazine 2,2-dioxide?
The InChIKey is RLHNMKKOQHDXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4S/c11-10(12)8-3-1-2-7-6(8)4-5-15(13,14)9-7/h1-3,9H,4-5H2.
What are the key properties of 5-nitro-3,4-dihydro-1H-2λ6,1-benzothiazine 2,2-dioxide?
5-nitro-3,4-dihydro-1H-2λ6,1-benzothiazine 2,2-dioxide has a molecular weight of 228.23 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3,4-dihydro-1H-2λ6,1-benzothiazine 2,2-dioxide is sourced from PubChem (CID 162715820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).