(4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid

C6H4N4O6S — CID 23370852

IUPAC(4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid
SMILESO=[N+]([O-])c1ccc(NS(=O)(=O)O)c2nonc12
InChIInChI=1S/C6H4N4O6S/c11-10(12)4-2-1-3(9-17(13,14)15)5-6(4)8-16-7-5/h1-2,9H,(H,13,14,15)
InChIKeyNSCFHFLGOKUBIY-UHFFFAOYSA-N
MW260.19 g/mol
LogP0.35
Rot. Bonds3

About (4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid

(4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid (PubChem CID 23370852) has the molecular formula C6H4N4O6S and a molecular weight of 260.19 g/mol. Its IUPAC name is (4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid.

Molecular Properties

Compound Name(4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid
PubChem CID23370852
Molecular FormulaC6H4N4O6S
Molecular Weight260.19 g/mol
Exact Mass259.99
IUPAC Name(4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid
SMILESO=[N+]([O-])c1ccc(NS(=O)(=O)O)c2nonc12
InChIInChI=1S/C6H4N4O6S/c11-10(12)4-2-1-3(9-17(13,14)15)5-6(4)8-16-7-5/h1-2,9H,(H,13,14,15)
InChIKeyNSCFHFLGOKUBIY-UHFFFAOYSA-N
XLogP0.35
TPSA148.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol
CID 3128214
2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol
CID 3128188
2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide
CID 177471219
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
CID 43517302
N,N-dimethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 43395306
methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid
CID 159002518
2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid
CID 2836605
3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol
CID 62060706
3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol
CID 115681085

Frequently Asked Questions

What is the IUPAC name of (4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid?
The IUPAC name of (4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid (CID 23370852) is (4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid.
What is the SMILES notation for (4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid?
The canonical SMILES for (4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid is O=[N+]([O-])c1ccc(NS(=O)(=O)O)c2nonc12.
What is the InChIKey of (4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid?
The InChIKey is NSCFHFLGOKUBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O6S/c11-10(12)4-2-1-3(9-17(13,14)15)5-6(4)8-16-7-5/h1-2,9H,(H,13,14,15).
What are the key properties of (4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid?
(4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid has a molecular weight of 260.19 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid is sourced from PubChem (CID 23370852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).