N-(2-hydroxy-6-nitrophenyl)-1,1-dioxothiane-2-carboxamide

C12H14N2O6S — CID 107681277

IUPACN-(2-hydroxy-6-nitrophenyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(Nc1c(O)cccc1[N+](=O)[O-])C1CCCCS1(=O)=O
InChIInChI=1S/C12H14N2O6S/c15-9-5-3-4-8(14(17)18)11(9)13-12(16)10-6-1-2-7-21(10,19)20/h3-5,10,15H,1-2,6-7H2,(H,13,16)
InChIKeyXQJAIAQFNMTUET-UHFFFAOYSA-N
MW314.32 g/mol
LogP1.21
Rot. Bonds3

About N-(2-hydroxy-6-nitrophenyl)-1,1-dioxothiane-2-carboxamide

N-(2-hydroxy-6-nitrophenyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 107681277) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is N-(2-hydroxy-6-nitrophenyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-6-nitrophenyl)-1,1-dioxothiane-2-carboxamide
PubChem CID107681277
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC NameN-(2-hydroxy-6-nitrophenyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(Nc1c(O)cccc1[N+](=O)[O-])C1CCCCS1(=O)=O
InChIInChI=1S/C12H14N2O6S/c15-9-5-3-4-8(14(17)18)11(9)13-12(16)10-6-1-2-7-21(10,19)20/h3-5,10,15H,1-2,6-7H2,(H,13,16)
InChIKeyXQJAIAQFNMTUET-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)-1,1-dioxothiane-2-carboxamide
CID 107745484
3-amino-N-(2-hydroxy-6-nitrophenyl)cyclohexane-1-carboxamide
CID 107681022
N-(2-hydroxy-6-nitrophenyl)oxolane-2-carboxamide
CID 107681418
3-cyclohexyl-N-(2-hydroxy-6-nitrophenyl)propanamide
CID 107681385
N-(2-hydroxy-6-nitrophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 107681222
N-(2-hydroxy-6-nitrophenyl)-3-methylpiperidine-1-carboxamide
CID 107681482
N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide
CID 113421791
N-(4-bromo-2,6-difluorophenyl)-1,1-dioxothiane-2-carboxamide
CID 104519521
N-(2-hydroxy-6-nitrophenyl)prop-2-enamide
CID 107679556
5-[(1,1-dioxothiane-2-carbonyl)amino]thiophene-2-carboxylic acid
CID 113421829
2-[(1,1-dioxothiane-2-carbonyl)amino]-6-fluorobenzoic acid
CID 104517456
N-(2-hydroxy-6-nitrophenyl)-3-oxobutanamide
CID 107681107

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-6-nitrophenyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(2-hydroxy-6-nitrophenyl)-1,1-dioxothiane-2-carboxamide (CID 107681277) is N-(2-hydroxy-6-nitrophenyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(2-hydroxy-6-nitrophenyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(2-hydroxy-6-nitrophenyl)-1,1-dioxothiane-2-carboxamide is O=C(Nc1c(O)cccc1[N+](=O)[O-])C1CCCCS1(=O)=O.
What is the InChIKey of N-(2-hydroxy-6-nitrophenyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is XQJAIAQFNMTUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c15-9-5-3-4-8(14(17)18)11(9)13-12(16)10-6-1-2-7-21(10,19)20/h3-5,10,15H,1-2,6-7H2,(H,13,16).
What are the key properties of N-(2-hydroxy-6-nitrophenyl)-1,1-dioxothiane-2-carboxamide?
N-(2-hydroxy-6-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-6-nitrophenyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 107681277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).