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

C12H14N2O3S — CID 10038549

IUPAC4-butyl-6-nitro-1,4-benzothiazin-3-one
SMILESCCCCN1C(=O)CSc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H14N2O3S/c1-2-3-6-13-10-7-9(14(16)17)4-5-11(10)18-8-12(13)15/h4-5,7H,2-3,6,8H2,1H3
InChIKeyXRJKFWGRFHCBIU-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.83
Rot. Bonds4

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

4-butyl-6-nitro-1,4-benzothiazin-3-one (PubChem CID 10038549) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-butyl-6-nitro-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-butyl-6-nitro-1,4-benzothiazin-3-one
PubChem CID10038549
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name4-butyl-6-nitro-1,4-benzothiazin-3-one
SMILESCCCCN1C(=O)CSc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H14N2O3S/c1-2-3-6-13-10-7-9(14(16)17)4-5-11(10)18-8-12(13)15/h4-5,7H,2-3,6,8H2,1H3
InChIKeyXRJKFWGRFHCBIU-UHFFFAOYSA-N
XLogP2.83
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.83
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 4-butyl-6-nitro-1,4-benzothiazin-3-one?
The IUPAC name of 4-butyl-6-nitro-1,4-benzothiazin-3-one (CID 10038549) is 4-butyl-6-nitro-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-butyl-6-nitro-1,4-benzothiazin-3-one?
The canonical SMILES for 4-butyl-6-nitro-1,4-benzothiazin-3-one is CCCCN1C(=O)CSc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-butyl-6-nitro-1,4-benzothiazin-3-one?
The InChIKey is XRJKFWGRFHCBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-2-3-6-13-10-7-9(14(16)17)4-5-11(10)18-8-12(13)15/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 4-butyl-6-nitro-1,4-benzothiazin-3-one?
4-butyl-6-nitro-1,4-benzothiazin-3-one has a molecular weight of 266.32 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-nitro-1,4-benzothiazin-3-one is sourced from PubChem (CID 10038549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).