3-(4-nitrophenyl)-2H-1,4-benzothiazine

C14H10N2O2S — CID 12695062

IUPAC3-(4-nitrophenyl)-2H-1,4-benzothiazine
SMILESO=[N+]([O-])c1ccc(C2=Nc3ccccc3SC2)cc1
InChIInChI=1S/C14H10N2O2S/c17-16(18)11-7-5-10(6-8-11)13-9-19-14-4-2-1-3-12(14)15-13/h1-8H,9H2
InChIKeyKSEFBZVXPCCQRC-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.82
Rot. Bonds2

About 3-(4-nitrophenyl)-2H-1,4-benzothiazine

3-(4-nitrophenyl)-2H-1,4-benzothiazine (PubChem CID 12695062) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-2H-1,4-benzothiazine.

Molecular Properties

Compound Name3-(4-nitrophenyl)-2H-1,4-benzothiazine
PubChem CID12695062
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Name3-(4-nitrophenyl)-2H-1,4-benzothiazine
SMILESO=[N+]([O-])c1ccc(C2=Nc3ccccc3SC2)cc1
InChIInChI=1S/C14H10N2O2S/c17-16(18)11-7-5-10(6-8-11)13-9-19-14-4-2-1-3-12(14)15-13/h1-8H,9H2
InChIKeyKSEFBZVXPCCQRC-UHFFFAOYSA-N
XLogP3.82
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.82
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 3-(4-nitrophenyl)-2H-1,4-benzothiazine?
The IUPAC name of 3-(4-nitrophenyl)-2H-1,4-benzothiazine (CID 12695062) is 3-(4-nitrophenyl)-2H-1,4-benzothiazine.
What is the SMILES notation for 3-(4-nitrophenyl)-2H-1,4-benzothiazine?
The canonical SMILES for 3-(4-nitrophenyl)-2H-1,4-benzothiazine is O=[N+]([O-])c1ccc(C2=Nc3ccccc3SC2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-2H-1,4-benzothiazine?
The InChIKey is KSEFBZVXPCCQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S/c17-16(18)11-7-5-10(6-8-11)13-9-19-14-4-2-1-3-12(14)15-13/h1-8H,9H2.
What are the key properties of 3-(4-nitrophenyl)-2H-1,4-benzothiazine?
3-(4-nitrophenyl)-2H-1,4-benzothiazine has a molecular weight of 270.31 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-2H-1,4-benzothiazine is sourced from PubChem (CID 12695062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).