4-(4-nitrophenyl)-1,3,4-oxathiazinane 3,3-dioxide

C9H10N2O5S — CID 23086776

IUPAC4-(4-nitrophenyl)-1,3,4-oxathiazinane 3,3-dioxide
SMILESO=[N+]([O-])c1ccc(N2CCOCS2(=O)=O)cc1
InChIInChI=1S/C9H10N2O5S/c12-11(13)9-3-1-8(2-4-9)10-5-6-16-7-17(10,14)15/h1-4H,5-7H2
InChIKeyPQKCNWHPJQDZJA-UHFFFAOYSA-N
MW258.25 g/mol
LogP0.72
Rot. Bonds2

About 4-(4-nitrophenyl)-1,3,4-oxathiazinane 3,3-dioxide

4-(4-nitrophenyl)-1,3,4-oxathiazinane 3,3-dioxide (PubChem CID 23086776) has the molecular formula C9H10N2O5S and a molecular weight of 258.25 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-1,3,4-oxathiazinane 3,3-dioxide.

Molecular Properties

Compound Name4-(4-nitrophenyl)-1,3,4-oxathiazinane 3,3-dioxide
PubChem CID23086776
Molecular FormulaC9H10N2O5S
Molecular Weight258.25 g/mol
Exact Mass258.03
IUPAC Name4-(4-nitrophenyl)-1,3,4-oxathiazinane 3,3-dioxide
SMILESO=[N+]([O-])c1ccc(N2CCOCS2(=O)=O)cc1
InChIInChI=1S/C9H10N2O5S/c12-11(13)9-3-1-8(2-4-9)10-5-6-16-7-17(10,14)15/h1-4H,5-7H2
InChIKeyPQKCNWHPJQDZJA-UHFFFAOYSA-N
XLogP0.72
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
4-[[6-dimorpholin-4-ylphosphoryl-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-morpholin-4-ylphosphoryl]morpholine
CID 5064491
4-(4-nitrophenyl)selanylmorpholine
CID 23279168
4-[(S)-(4-nitrophenyl)sulfinyl]morpholine
CID 11859168
2-(4-nitrophenyl)-7-oxa-2-azaspiro[3.5]nonane
CID 118979580
4-[1-(4-nitrophenyl)ethyl]morpholine
CID 13398803
N-[(4-morpholin-4-ylphenyl)methylideneamino]-4-nitroaniline
CID 4061939
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-(4-morpholin-4-ylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4559641
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
2-morpholin-4-yl-2-(4-nitrophenyl)acetonitrile
CID 84747445
(4-nitrophenyl) morpholine-4-carboxylate
CID 735624

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-1,3,4-oxathiazinane 3,3-dioxide?
The IUPAC name of 4-(4-nitrophenyl)-1,3,4-oxathiazinane 3,3-dioxide (CID 23086776) is 4-(4-nitrophenyl)-1,3,4-oxathiazinane 3,3-dioxide.
What is the SMILES notation for 4-(4-nitrophenyl)-1,3,4-oxathiazinane 3,3-dioxide?
The canonical SMILES for 4-(4-nitrophenyl)-1,3,4-oxathiazinane 3,3-dioxide is O=[N+]([O-])c1ccc(N2CCOCS2(=O)=O)cc1.
What is the InChIKey of 4-(4-nitrophenyl)-1,3,4-oxathiazinane 3,3-dioxide?
The InChIKey is PQKCNWHPJQDZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5S/c12-11(13)9-3-1-8(2-4-9)10-5-6-16-7-17(10,14)15/h1-4H,5-7H2.
What are the key properties of 4-(4-nitrophenyl)-1,3,4-oxathiazinane 3,3-dioxide?
4-(4-nitrophenyl)-1,3,4-oxathiazinane 3,3-dioxide has a molecular weight of 258.25 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-1,3,4-oxathiazinane 3,3-dioxide is sourced from PubChem (CID 23086776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).