7-fluoro-4-(2-methylpropyl)-6-nitro-1,4-benzothiazin-3-one

C12H13FN2O3S — CID 142633002

IUPAC7-fluoro-4-(2-methylpropyl)-6-nitro-1,4-benzothiazin-3-one
SMILESCC(C)CN1C(=O)CSc2cc(F)c([N+](=O)[O-])cc21
InChIInChI=1S/C12H13FN2O3S/c1-7(2)5-14-10-4-9(15(17)18)8(13)3-11(10)19-6-12(14)16/h3-4,7H,5-6H2,1-2H3
InChIKeyPFRVNLRVSPUIJV-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.83
Rot. Bonds3

About 7-fluoro-4-(2-methylpropyl)-6-nitro-1,4-benzothiazin-3-one

7-fluoro-4-(2-methylpropyl)-6-nitro-1,4-benzothiazin-3-one (PubChem CID 142633002) has the molecular formula C12H13FN2O3S and a molecular weight of 284.31 g/mol. Its IUPAC name is 7-fluoro-4-(2-methylpropyl)-6-nitro-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-fluoro-4-(2-methylpropyl)-6-nitro-1,4-benzothiazin-3-one
PubChem CID142633002
Molecular FormulaC12H13FN2O3S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name7-fluoro-4-(2-methylpropyl)-6-nitro-1,4-benzothiazin-3-one
SMILESCC(C)CN1C(=O)CSc2cc(F)c([N+](=O)[O-])cc21
InChIInChI=1S/C12H13FN2O3S/c1-7(2)5-14-10-4-9(15(17)18)8(13)3-11(10)19-6-12(14)16/h3-4,7H,5-6H2,1-2H3
InChIKeyPFRVNLRVSPUIJV-UHFFFAOYSA-N
XLogP2.83
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
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 7-fluoro-4-(2-methylpropyl)-6-nitro-1,4-benzothiazin-3-one?
The IUPAC name of 7-fluoro-4-(2-methylpropyl)-6-nitro-1,4-benzothiazin-3-one (CID 142633002) is 7-fluoro-4-(2-methylpropyl)-6-nitro-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-fluoro-4-(2-methylpropyl)-6-nitro-1,4-benzothiazin-3-one?
The canonical SMILES for 7-fluoro-4-(2-methylpropyl)-6-nitro-1,4-benzothiazin-3-one is CC(C)CN1C(=O)CSc2cc(F)c([N+](=O)[O-])cc21.
What is the InChIKey of 7-fluoro-4-(2-methylpropyl)-6-nitro-1,4-benzothiazin-3-one?
The InChIKey is PFRVNLRVSPUIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3S/c1-7(2)5-14-10-4-9(15(17)18)8(13)3-11(10)19-6-12(14)16/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 7-fluoro-4-(2-methylpropyl)-6-nitro-1,4-benzothiazin-3-one?
7-fluoro-4-(2-methylpropyl)-6-nitro-1,4-benzothiazin-3-one has a molecular weight of 284.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-(2-methylpropyl)-6-nitro-1,4-benzothiazin-3-one is sourced from PubChem (CID 142633002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).