4-methyl-6-nitro-2,3-dihydro-1,4-benzothiazine

C9H10N2O2S — CID 12869179

IUPAC4-methyl-6-nitro-2,3-dihydro-1,4-benzothiazine
SMILESCN1CCSc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C9H10N2O2S/c1-10-4-5-14-9-3-2-7(11(12)13)6-8(9)10/h2-3,6H,4-5H2,1H3
InChIKeyYZTAKKCPZBOLQQ-UHFFFAOYSA-N
MW210.26 g/mol
LogP2.14
Rot. Bonds1

About 4-methyl-6-nitro-2,3-dihydro-1,4-benzothiazine

4-methyl-6-nitro-2,3-dihydro-1,4-benzothiazine (PubChem CID 12869179) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 4-methyl-6-nitro-2,3-dihydro-1,4-benzothiazine.

Molecular Properties

Compound Name4-methyl-6-nitro-2,3-dihydro-1,4-benzothiazine
PubChem CID12869179
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name4-methyl-6-nitro-2,3-dihydro-1,4-benzothiazine
SMILESCN1CCSc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C9H10N2O2S/c1-10-4-5-14-9-3-2-7(11(12)13)6-8(9)10/h2-3,6H,4-5H2,1H3
InChIKeyYZTAKKCPZBOLQQ-UHFFFAOYSA-N
XLogP2.14
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 52.14
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-methyl-6-nitro-2,3-dihydro-1,4-benzothiazine?
The IUPAC name of 4-methyl-6-nitro-2,3-dihydro-1,4-benzothiazine (CID 12869179) is 4-methyl-6-nitro-2,3-dihydro-1,4-benzothiazine.
What is the SMILES notation for 4-methyl-6-nitro-2,3-dihydro-1,4-benzothiazine?
The canonical SMILES for 4-methyl-6-nitro-2,3-dihydro-1,4-benzothiazine is CN1CCSc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-methyl-6-nitro-2,3-dihydro-1,4-benzothiazine?
The InChIKey is YZTAKKCPZBOLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-10-4-5-14-9-3-2-7(11(12)13)6-8(9)10/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-methyl-6-nitro-2,3-dihydro-1,4-benzothiazine?
4-methyl-6-nitro-2,3-dihydro-1,4-benzothiazine has a molecular weight of 210.26 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-nitro-2,3-dihydro-1,4-benzothiazine is sourced from PubChem (CID 12869179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).