1-(2-nitrophenyl)-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide

C14H11NO4S — CID 102192592

IUPAC1-(2-nitrophenyl)-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide
SMILESO=[N+]([O-])c1ccccc1C1OS(=O)Cc2ccccc21
InChIInChI=1S/C14H11NO4S/c16-15(17)13-8-4-3-7-12(13)14-11-6-2-1-5-10(11)9-20(18)19-14/h1-8,14H,9H2
InChIKeyVUSAFUYXXKQYKZ-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.88
Rot. Bonds2

About 1-(2-nitrophenyl)-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide

1-(2-nitrophenyl)-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide (PubChem CID 102192592) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide.

Molecular Properties

Compound Name1-(2-nitrophenyl)-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide
PubChem CID102192592
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name1-(2-nitrophenyl)-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide
SMILESO=[N+]([O-])c1ccccc1C1OS(=O)Cc2ccccc21
InChIInChI=1S/C14H11NO4S/c16-15(17)13-8-4-3-7-12(13)14-11-6-2-1-5-10(11)9-20(18)19-14/h1-8,14H,9H2
InChIKeyVUSAFUYXXKQYKZ-UHFFFAOYSA-N
XLogP2.88
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.88
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide?
The IUPAC name of 1-(2-nitrophenyl)-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide (CID 102192592) is 1-(2-nitrophenyl)-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide.
What is the SMILES notation for 1-(2-nitrophenyl)-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide?
The canonical SMILES for 1-(2-nitrophenyl)-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide is O=[N+]([O-])c1ccccc1C1OS(=O)Cc2ccccc21.
What is the InChIKey of 1-(2-nitrophenyl)-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide?
The InChIKey is VUSAFUYXXKQYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S/c16-15(17)13-8-4-3-7-12(13)14-11-6-2-1-5-10(11)9-20(18)19-14/h1-8,14H,9H2.
What are the key properties of 1-(2-nitrophenyl)-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide?
1-(2-nitrophenyl)-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide has a molecular weight of 289.31 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide is sourced from PubChem (CID 102192592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).