2-[(E)-(3-bromo-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid

C15H15BrN6O8S — CID 142114048

IUPAC2-[(E)-(3-bromo-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N/C(=N\N=C\c1c([N+](=O)[O-])ccc(Br)c1[N+](=O)[O-])NO
InChIInChI=1S/C8H7BrN6O5.C7H8O3S/c9-5-1-2-6(14(17)18)4(7(5)15(19)20)3-11-12-8(10)13-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,16H,(H3,10,12,13);2-5H,1H3,(H,8,9,10)/b11-3+;
InChIKeyWJPCTWWSJKIUEZ-KODGKZAJSA-N
MW519.29 g/mol
LogP2.13
Rot. Bonds5

About 2-[(E)-(3-bromo-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid

2-[(E)-(3-bromo-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (PubChem CID 142114048) has the molecular formula C15H15BrN6O8S and a molecular weight of 519.29 g/mol. Its IUPAC name is 2-[(E)-(3-bromo-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-(3-bromo-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
PubChem CID142114048
Molecular FormulaC15H15BrN6O8S
Molecular Weight519.29 g/mol
Exact Mass517.99
IUPAC Name2-[(E)-(3-bromo-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N/C(=N\N=C\c1c([N+](=O)[O-])ccc(Br)c1[N+](=O)[O-])NO
InChIInChI=1S/C8H7BrN6O5.C7H8O3S/c9-5-1-2-6(14(17)18)4(7(5)15(19)20)3-11-12-8(10)13-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,16H,(H3,10,12,13);2-5H,1H3,(H,8,9,10)/b11-3+;
InChIKeyWJPCTWWSJKIUEZ-KODGKZAJSA-N
XLogP2.13
TPSA223.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.29
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[(E)-(3-chloro-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982908
2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10300601
2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 85326105
2-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982839
2-[(3,5-difluoro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 158542928
1-hydroxy-2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 173057954
2-[(E)-(6-chloro-2,3-dinitrophenyl)methylideneamino]-1-hydroxyguanidine
CID 10277141
[[N'-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate
CID 173023905
2-[(E)-(3-bromo-4-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10297437
2-[(E)-(3-bromophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10113438
2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173023876
1-hydroxy-2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 139982830

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3-bromo-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(E)-(3-bromo-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (CID 142114048) is 2-[(E)-(3-bromo-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(E)-(3-bromo-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(E)-(3-bromo-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.N/C(=N\N=C\c1c([N+](=O)[O-])ccc(Br)c1[N+](=O)[O-])NO.
What is the InChIKey of 2-[(E)-(3-bromo-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The InChIKey is WJPCTWWSJKIUEZ-KODGKZAJSA-N. The full InChI is InChI=1S/C8H7BrN6O5.C7H8O3S/c9-5-1-2-6(14(17)18)4(7(5)15(19)20)3-11-12-8(10)13-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,16H,(H3,10,12,13);2-5H,1H3,(H,8,9,10)/b11-3+;.
What are the key properties of 2-[(E)-(3-bromo-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
2-[(E)-(3-bromo-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid has a molecular weight of 519.29 g/mol, XLogP of 2.13, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3-bromo-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 142114048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).