2-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid

C15H16BrN5O6S — CID 139982839

IUPAC2-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N/C(=N\N=C\c1ccc([N+](=O)[O-])cc1Br)NO
InChIInChI=1S/C8H8BrN5O3.C7H8O3S/c9-7-3-6(14(16)17)2-1-5(7)4-11-12-8(10)13-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,15H,(H3,10,12,13);2-5H,1H3,(H,8,9,10)/b11-4+;
InChIKeyAPJRXMRIGBMIOQ-SODSUQDMSA-N
MW474.29 g/mol
LogP2.23
Rot. Bonds4

About 2-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid

2-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (PubChem CID 139982839) has the molecular formula C15H16BrN5O6S and a molecular weight of 474.29 g/mol. Its IUPAC name is 2-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
PubChem CID139982839
Molecular FormulaC15H16BrN5O6S
Molecular Weight474.29 g/mol
Exact Mass473.00
IUPAC Name2-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N/C(=N\N=C\c1ccc([N+](=O)[O-])cc1Br)NO
InChIInChI=1S/C8H8BrN5O3.C7H8O3S/c9-7-3-6(14(16)17)2-1-5(7)4-11-12-8(10)13-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,15H,(H3,10,12,13);2-5H,1H3,(H,8,9,10)/b11-4+;
InChIKeyAPJRXMRIGBMIOQ-SODSUQDMSA-N
XLogP2.23
TPSA180.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.29
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 85326105
2-[(E)-(3-bromo-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 142114048
2-[(3,5-difluoro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 158542928
2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173023876
2-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173024372
1-hydroxy-2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 173057954
2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 85078649
2-[(E)-(2,5-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982818
2-[(E)-(3-bromo-4-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10297437
2-[(E)-(3-chloro-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982908
2-[(E)-(3-bromophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10113438
2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982891

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (CID 139982839) is 2-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.N/C(=N\N=C\c1ccc([N+](=O)[O-])cc1Br)NO.
What is the InChIKey of 2-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The InChIKey is APJRXMRIGBMIOQ-SODSUQDMSA-N. The full InChI is InChI=1S/C8H8BrN5O3.C7H8O3S/c9-7-3-6(14(16)17)2-1-5(7)4-11-12-8(10)13-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,15H,(H3,10,12,13);2-5H,1H3,(H,8,9,10)/b11-4+;.
What are the key properties of 2-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
2-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid has a molecular weight of 474.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 139982839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).