6,8-dinitro-2-piperidin-1-yl-1,3-benzothiazin-4-one

C13H12N4O5S — CID 72700337

IUPAC6,8-dinitro-2-piperidin-1-yl-1,3-benzothiazin-4-one
SMILESO=c1nc(N2CCCCC2)sc2c([N+](=O)[O-])cc([N+](=O)[O-])cc12
InChIInChI=1S/C13H12N4O5S/c18-12-9-6-8(16(19)20)7-10(17(21)22)11(9)23-13(14-12)15-4-2-1-3-5-15/h6-7H,1-5H2
InChIKeyZONFBXZXCZUZHV-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.46
Rot. Bonds3

About 6,8-dinitro-2-piperidin-1-yl-1,3-benzothiazin-4-one

6,8-dinitro-2-piperidin-1-yl-1,3-benzothiazin-4-one (PubChem CID 72700337) has the molecular formula C13H12N4O5S and a molecular weight of 336.33 g/mol. Its IUPAC name is 6,8-dinitro-2-piperidin-1-yl-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name6,8-dinitro-2-piperidin-1-yl-1,3-benzothiazin-4-one
PubChem CID72700337
Molecular FormulaC13H12N4O5S
Molecular Weight336.33 g/mol
Exact Mass336.05
IUPAC Name6,8-dinitro-2-piperidin-1-yl-1,3-benzothiazin-4-one
SMILESO=c1nc(N2CCCCC2)sc2c([N+](=O)[O-])cc([N+](=O)[O-])cc12
InChIInChI=1S/C13H12N4O5S/c18-12-9-6-8(16(19)20)7-10(17(21)22)11(9)23-13(14-12)15-4-2-1-3-5-15/h6-7H,1-5H2
InChIKeyZONFBXZXCZUZHV-UHFFFAOYSA-N
XLogP2.46
TPSA119.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride
CID 134262692
2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 72700154
6-methylsulfonyl-8-nitro-2-(4-pentyl-1,4-diazepan-1-yl)-1,3-benzothiazin-4-one
CID 166635201
7-nitro-2-piperidin-1-yl-1,3-benzothiazole
CID 102172622
2-(4-heptyl-1,4-diazepan-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 122552418
2-(4-benzylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 42646187
2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 164618618
2-(3-methoxyiminoazetidin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 146000917
2-(4-benzoylpiperazin-1-yl)-6-methylsulfonyl-8-nitro-1,3-benzothiazin-4-one
CID 166625825
2-(4-heptylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;hydrochloride
CID 122552403
5-deuterio-6-methyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-1,3-benzothiazin-4-one
CID 165100894
2-(4-heptylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 169441351

Frequently Asked Questions

What is the IUPAC name of 6,8-dinitro-2-piperidin-1-yl-1,3-benzothiazin-4-one?
The IUPAC name of 6,8-dinitro-2-piperidin-1-yl-1,3-benzothiazin-4-one (CID 72700337) is 6,8-dinitro-2-piperidin-1-yl-1,3-benzothiazin-4-one.
What is the SMILES notation for 6,8-dinitro-2-piperidin-1-yl-1,3-benzothiazin-4-one?
The canonical SMILES for 6,8-dinitro-2-piperidin-1-yl-1,3-benzothiazin-4-one is O=c1nc(N2CCCCC2)sc2c([N+](=O)[O-])cc([N+](=O)[O-])cc12.
What is the InChIKey of 6,8-dinitro-2-piperidin-1-yl-1,3-benzothiazin-4-one?
The InChIKey is ZONFBXZXCZUZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5S/c18-12-9-6-8(16(19)20)7-10(17(21)22)11(9)23-13(14-12)15-4-2-1-3-5-15/h6-7H,1-5H2.
What are the key properties of 6,8-dinitro-2-piperidin-1-yl-1,3-benzothiazin-4-one?
6,8-dinitro-2-piperidin-1-yl-1,3-benzothiazin-4-one has a molecular weight of 336.33 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dinitro-2-piperidin-1-yl-1,3-benzothiazin-4-one is sourced from PubChem (CID 72700337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).