2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid

C15H16ClN5O6S — CID 85326105

IUPAC2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(=NN=Cc1cc(Cl)ccc1[N+](=O)[O-])NO
InChIInChI=1S/C8H8ClN5O3.C7H8O3S/c9-6-1-2-7(14(16)17)5(3-6)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)
InChIKeyOWVMMCDWLOSJHS-UHFFFAOYSA-N
MW429.84 g/mol
LogP2.12
Rot. Bonds4

About 2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid

2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (PubChem CID 85326105) has the molecular formula C15H16ClN5O6S and a molecular weight of 429.84 g/mol. Its IUPAC name is 2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
PubChem CID85326105
Molecular FormulaC15H16ClN5O6S
Molecular Weight429.84 g/mol
Exact Mass429.05
IUPAC Name2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(=NN=Cc1cc(Cl)ccc1[N+](=O)[O-])NO
InChIInChI=1S/C8H8ClN5O3.C7H8O3S/c9-6-1-2-7(14(16)17)5(3-6)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)
InChIKeyOWVMMCDWLOSJHS-UHFFFAOYSA-N
XLogP2.12
TPSA180.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.84
LogP ≤ 52.12
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-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173024372
2-[(E)-(3-chloro-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982908
1-hydroxy-2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 173057954
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)-(2-bromo-4-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982839
2-[(E)-(2,5-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982818
2-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982832
2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 85078649
[[N'-[(4-chloro-2-nitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate
CID 173023971
2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10300601
2-[(E)-(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 135573350

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid (CID 85326105) is 2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NC(=NN=Cc1cc(Cl)ccc1[N+](=O)[O-])NO.
What is the InChIKey of 2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
The InChIKey is OWVMMCDWLOSJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN5O3.C7H8O3S/c9-6-1-2-7(14(16)17)5(3-6)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).
What are the key properties of 2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid?
2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid has a molecular weight of 429.84 g/mol, XLogP of 2.12, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 85326105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).