2-bromo-4,6-dinitroaniline;sulfuric acid

C6H6BrN3O8S — CID 174616182

IUPAC2-bromo-4,6-dinitroaniline;sulfuric acid
SMILESNc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-].O=S(=O)(O)O
InChIInChI=1S/C6H4BrN3O4.H2O4S/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14;1-5(2,3)4/h1-2H,8H2;(H2,1,2,3,4)
InChIKeyOZDHMJJFBJVUPL-UHFFFAOYSA-N
MW360.10 g/mol
LogP1.19
Rot. Bonds2

About 2-bromo-4,6-dinitroaniline;sulfuric acid

2-bromo-4,6-dinitroaniline;sulfuric acid (PubChem CID 174616182) has the molecular formula C6H6BrN3O8S and a molecular weight of 360.10 g/mol. Its IUPAC name is 2-bromo-4,6-dinitroaniline;sulfuric acid.

Molecular Properties

Compound Name2-bromo-4,6-dinitroaniline;sulfuric acid
PubChem CID174616182
Molecular FormulaC6H6BrN3O8S
Molecular Weight360.10 g/mol
Exact Mass358.91
IUPAC Name2-bromo-4,6-dinitroaniline;sulfuric acid
SMILESNc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-].O=S(=O)(O)O
InChIInChI=1S/C6H4BrN3O4.H2O4S/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14;1-5(2,3)4/h1-2H,8H2;(H2,1,2,3,4)
InChIKeyOZDHMJJFBJVUPL-UHFFFAOYSA-N
XLogP1.19
TPSA186.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.10
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

2,4-dinitroaniline;sulfuric acid
CID 174852217
2-[(2-amino-3,5-dinitrophenyl)methylsulfonylmethyl]-4,6-dinitroaniline
CID 54016601
2-amino-4,6-dinitrobenzenesulfonic acid
CID 130181246
4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
CID 45157719
CID 45157719
2-bromo-6-methoxy-4-nitroaniline
CID 7099118
2-bromo-6-nitro-4-(trifluoromethylsulfanyl)aniline
CID 54395198
calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
1-(2-amino-3,5-dinitrophenyl)-2,2-dichloroethanone
CID 2786287
6-bromo-2,3-dimethyl-4-nitroaniline
CID 71650966
2-amino-3-methyl-5-nitrobenzenesulfonic acid
CID 20545453

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-dinitroaniline;sulfuric acid?
The IUPAC name of 2-bromo-4,6-dinitroaniline;sulfuric acid (CID 174616182) is 2-bromo-4,6-dinitroaniline;sulfuric acid.
What is the SMILES notation for 2-bromo-4,6-dinitroaniline;sulfuric acid?
The canonical SMILES for 2-bromo-4,6-dinitroaniline;sulfuric acid is Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-].O=S(=O)(O)O.
What is the InChIKey of 2-bromo-4,6-dinitroaniline;sulfuric acid?
The InChIKey is OZDHMJJFBJVUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrN3O4.H2O4S/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14;1-5(2,3)4/h1-2H,8H2;(H2,1,2,3,4).
What are the key properties of 2-bromo-4,6-dinitroaniline;sulfuric acid?
2-bromo-4,6-dinitroaniline;sulfuric acid has a molecular weight of 360.10 g/mol, XLogP of 1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-dinitroaniline;sulfuric acid is sourced from PubChem (CID 174616182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).