N-(3-aminophenyl)nitramide;sulfuric acid

C6H9N3O6S — CID 172741058

IUPACN-(3-aminophenyl)nitramide;sulfuric acid
SMILESNc1cccc(N[N+](=O)[O-])c1.O=S(=O)(O)O
InChIInChI=1S/C6H7N3O2.H2O4S/c7-5-2-1-3-6(4-5)8-9(10)11;1-5(2,3)4/h1-4,8H,7H2;(H2,1,2,3,4)
InChIKeyJCJZJYYGHBKJND-UHFFFAOYSA-N
MW251.22 g/mol
LogP0.22
Rot. Bonds2

About N-(3-aminophenyl)nitramide;sulfuric acid

N-(3-aminophenyl)nitramide;sulfuric acid (PubChem CID 172741058) has the molecular formula C6H9N3O6S and a molecular weight of 251.22 g/mol. Its IUPAC name is N-(3-aminophenyl)nitramide;sulfuric acid.

Molecular Properties

Compound NameN-(3-aminophenyl)nitramide;sulfuric acid
PubChem CID172741058
Molecular FormulaC6H9N3O6S
Molecular Weight251.22 g/mol
Exact Mass251.02
IUPAC NameN-(3-aminophenyl)nitramide;sulfuric acid
SMILESNc1cccc(N[N+](=O)[O-])c1.O=S(=O)(O)O
InChIInChI=1S/C6H7N3O2.H2O4S/c7-5-2-1-3-6(4-5)8-9(10)11;1-5(2,3)4/h1-4,8H,7H2;(H2,1,2,3,4)
InChIKeyJCJZJYYGHBKJND-UHFFFAOYSA-N
XLogP0.22
TPSA155.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-(3-sulfanylphenyl)nitramide
CID 161098957
5-(3-aminoanilino)-2-nitrophenol
CID 118874786
λ2-plumbane;N-phenylnitramide
CID 174797622
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CID 118874874
bis(3-methylaniline);sulfuric acid;dihydrate
CID 172789732
4-(3-aminoanilino)-3-nitrobenzamide
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CID 175468087
6-N-(3-aminophenyl)-3-nitropyridine-2,6-diamine
CID 79825461
silver (3-aminophenyl)sulfonyl-nitroazanide
CID 155538289
N-(3-aminophenyl)cyclopentanesulfonamide
CID 105360531
3-aminobenzenesulfonic acid;azane
CID 173113808
potassium 3-aminobenzenesulfonate
CID 23716245

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)nitramide;sulfuric acid?
The IUPAC name of N-(3-aminophenyl)nitramide;sulfuric acid (CID 172741058) is N-(3-aminophenyl)nitramide;sulfuric acid.
What is the SMILES notation for N-(3-aminophenyl)nitramide;sulfuric acid?
The canonical SMILES for N-(3-aminophenyl)nitramide;sulfuric acid is Nc1cccc(N[N+](=O)[O-])c1.O=S(=O)(O)O.
What is the InChIKey of N-(3-aminophenyl)nitramide;sulfuric acid?
The InChIKey is JCJZJYYGHBKJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2.H2O4S/c7-5-2-1-3-6(4-5)8-9(10)11;1-5(2,3)4/h1-4,8H,7H2;(H2,1,2,3,4).
What are the key properties of N-(3-aminophenyl)nitramide;sulfuric acid?
N-(3-aminophenyl)nitramide;sulfuric acid has a molecular weight of 251.22 g/mol, XLogP of 0.22, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)nitramide;sulfuric acid is sourced from PubChem (CID 172741058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).