N-(2-hydroxy-4-nitrophenyl)-1,1-dioxothiane-2-carboxamide

C12H14N2O6S — CID 107745484

IUPACN-(2-hydroxy-4-nitrophenyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1O)C1CCCCS1(=O)=O
InChIInChI=1S/C12H14N2O6S/c15-10-7-8(14(17)18)4-5-9(10)13-12(16)11-3-1-2-6-21(11,19)20/h4-5,7,11,15H,1-3,6H2,(H,13,16)
InChIKeySQPUHHBPUBJCNQ-UHFFFAOYSA-N
MW314.32 g/mol
LogP1.21
Rot. Bonds3

About N-(2-hydroxy-4-nitrophenyl)-1,1-dioxothiane-2-carboxamide

N-(2-hydroxy-4-nitrophenyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 107745484) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is N-(2-hydroxy-4-nitrophenyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-4-nitrophenyl)-1,1-dioxothiane-2-carboxamide
PubChem CID107745484
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC NameN-(2-hydroxy-4-nitrophenyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1O)C1CCCCS1(=O)=O
InChIInChI=1S/C12H14N2O6S/c15-10-7-8(14(17)18)4-5-9(10)13-12(16)11-3-1-2-6-21(11,19)20/h4-5,7,11,15H,1-3,6H2,(H,13,16)
InChIKeySQPUHHBPUBJCNQ-UHFFFAOYSA-N
XLogP1.21
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-4-nitrophenyl)cyclooctanecarboxamide
CID 107745413
N-(2-hydroxy-6-nitrophenyl)-1,1-dioxothiane-2-carboxamide
CID 107681277
N-(2-hydroxy-4-nitrophenyl)oxane-2-carboxamide
CID 107745486
N-(2-hydroxy-5-nitrophenyl)cyclopentanecarboxamide
CID 103602349
(1S,4Z,8E,12R)-N-(2-hydroxy-4-nitrophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 7298998
(1R,4Z,8E,12S)-N-(2-hydroxy-4-nitrophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 7640466
1-cyclopropyl-3-(2-hydroxy-4-nitrophenyl)urea
CID 107745859
N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089
N-(4-fluoro-2-iodophenyl)-1,1-dioxothiane-2-carboxamide
CID 104519526
N-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide
CID 104519233
2-(cyclopentanecarbonylamino)-5-nitrobenzoic acid
CID 16771086
N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520078

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-4-nitrophenyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(2-hydroxy-4-nitrophenyl)-1,1-dioxothiane-2-carboxamide (CID 107745484) is N-(2-hydroxy-4-nitrophenyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(2-hydroxy-4-nitrophenyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(2-hydroxy-4-nitrophenyl)-1,1-dioxothiane-2-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1O)C1CCCCS1(=O)=O.
What is the InChIKey of N-(2-hydroxy-4-nitrophenyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is SQPUHHBPUBJCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c15-10-7-8(14(17)18)4-5-9(10)13-12(16)11-3-1-2-6-21(11,19)20/h4-5,7,11,15H,1-3,6H2,(H,13,16).
What are the key properties of N-(2-hydroxy-4-nitrophenyl)-1,1-dioxothiane-2-carboxamide?
N-(2-hydroxy-4-nitrophenyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 314.32 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-4-nitrophenyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 107745484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).