6-nitro-4-octyl-1,4-benzothiazin-3-one

C16H22N2O3S — CID 11110075

IUPAC6-nitro-4-octyl-1,4-benzothiazin-3-one
SMILESCCCCCCCCN1C(=O)CSc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H22N2O3S/c1-2-3-4-5-6-7-10-17-14-11-13(18(20)21)8-9-15(14)22-12-16(17)19/h8-9,11H,2-7,10,12H2,1H3
InChIKeyGLQHOCZPBHJEST-UHFFFAOYSA-N
MW322.43 g/mol
LogP4.39
Rot. Bonds8

About 6-nitro-4-octyl-1,4-benzothiazin-3-one

6-nitro-4-octyl-1,4-benzothiazin-3-one (PubChem CID 11110075) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 6-nitro-4-octyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-nitro-4-octyl-1,4-benzothiazin-3-one
PubChem CID11110075
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name6-nitro-4-octyl-1,4-benzothiazin-3-one
SMILESCCCCCCCCN1C(=O)CSc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H22N2O3S/c1-2-3-4-5-6-7-10-17-14-11-13(18(20)21)8-9-15(14)22-12-16(17)19/h8-9,11H,2-7,10,12H2,1H3
InChIKeyGLQHOCZPBHJEST-UHFFFAOYSA-N
XLogP4.39
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-nitro-4-octyl-1,4-benzothiazin-3-one?
The IUPAC name of 6-nitro-4-octyl-1,4-benzothiazin-3-one (CID 11110075) is 6-nitro-4-octyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-nitro-4-octyl-1,4-benzothiazin-3-one?
The canonical SMILES for 6-nitro-4-octyl-1,4-benzothiazin-3-one is CCCCCCCCN1C(=O)CSc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 6-nitro-4-octyl-1,4-benzothiazin-3-one?
The InChIKey is GLQHOCZPBHJEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-2-3-4-5-6-7-10-17-14-11-13(18(20)21)8-9-15(14)22-12-16(17)19/h8-9,11H,2-7,10,12H2,1H3.
What are the key properties of 6-nitro-4-octyl-1,4-benzothiazin-3-one?
6-nitro-4-octyl-1,4-benzothiazin-3-one has a molecular weight of 322.43 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-4-octyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 11110075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).