1-hydroxy-2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]guanidine;4-methylbenzenesulfonic acid

C16H17N5O8S — CID 173057954

IUPAC1-hydroxy-2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(=N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)NO
InChIInChI=1S/C9H9N5O5.C7H8O3S/c10-9(13-15)12-11-3-5-1-7-8(19-4-18-7)2-6(5)14(16)17;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,15H,4H2,(H3,10,12,13);2-5H,1H3,(H,8,9,10)/b11-3+;
InChIKeyOBHGDJRSRDQWNU-KODGKZAJSA-N
MW439.41 g/mol
LogP1.19
Rot. Bonds4

About 1-hydroxy-2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]guanidine;4-methylbenzenesulfonic acid

1-hydroxy-2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]guanidine;4-methylbenzenesulfonic acid (PubChem CID 173057954) has the molecular formula C16H17N5O8S and a molecular weight of 439.41 g/mol. Its IUPAC name is 1-hydroxy-2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]guanidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
PubChem CID173057954
Molecular FormulaC16H17N5O8S
Molecular Weight439.41 g/mol
Exact Mass439.08
IUPAC Name1-hydroxy-2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(=N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)NO
InChIInChI=1S/C9H9N5O5.C7H8O3S/c10-9(13-15)12-11-3-5-1-7-8(19-4-18-7)2-6(5)14(16)17;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,15H,4H2,(H3,10,12,13);2-5H,1H3,(H,8,9,10)/b11-3+;
InChIKeyOBHGDJRSRDQWNU-KODGKZAJSA-N
XLogP1.19
TPSA198.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 51.19
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-[(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-[(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)-(3-chloro-2,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 139982908
2-[(2-fluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 85078649
2-[(E)-(2,3-dimethoxy-5,6-dinitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10300601
2-[(E)-(2,3-difluorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173024020
2-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 173024372
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-[(E)-(3-bromophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 10113438

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]guanidine;4-methylbenzenesulfonic acid?
The IUPAC name of 1-hydroxy-2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]guanidine;4-methylbenzenesulfonic acid (CID 173057954) is 1-hydroxy-2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]guanidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-hydroxy-2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]guanidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-hydroxy-2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]guanidine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NC(=N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)NO.
What is the InChIKey of 1-hydroxy-2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]guanidine;4-methylbenzenesulfonic acid?
The InChIKey is OBHGDJRSRDQWNU-KODGKZAJSA-N. The full InChI is InChI=1S/C9H9N5O5.C7H8O3S/c10-9(13-15)12-11-3-5-1-7-8(19-4-18-7)2-6(5)14(16)17;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,15H,4H2,(H3,10,12,13);2-5H,1H3,(H,8,9,10)/b11-3+;.
What are the key properties of 1-hydroxy-2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]guanidine;4-methylbenzenesulfonic acid?
1-hydroxy-2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]guanidine;4-methylbenzenesulfonic acid has a molecular weight of 439.41 g/mol, XLogP of 1.19, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]guanidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 173057954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).