4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid

C13H10N4O10S2 — CID 45039106

IUPAC4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid
SMILESO=[N+]([O-])c1ccc(N/N=C/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O10S2/c18-16(19)9-2-4-11(12(5-9)17(20)21)15-14-7-8-1-3-10(28(22,23)24)6-13(8)29(25,26)27/h1-7,15H,(H,22,23,24)(H,25,26,27)/b14-7+
InChIKeyWCKFIJPHKPHMMN-VGOFMYFVSA-N
MW446.38 g/mol
LogP1.44
Rot. Bonds7

About 4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid

4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid (PubChem CID 45039106) has the molecular formula C13H10N4O10S2 and a molecular weight of 446.38 g/mol. Its IUPAC name is 4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid
PubChem CID45039106
Molecular FormulaC13H10N4O10S2
Molecular Weight446.38 g/mol
Exact Mass445.98
IUPAC Name4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid
SMILESO=[N+]([O-])c1ccc(N/N=C/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O10S2/c18-16(19)9-2-4-11(12(5-9)17(20)21)15-14-7-8-1-3-10(28(22,23)24)6-13(8)29(25,26)27/h1-7,15H,(H,22,23,24)(H,25,26,27)/b14-7+
InChIKeyWCKFIJPHKPHMMN-VGOFMYFVSA-N
XLogP1.44
TPSA219.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

CID 131874611
CID 131874611
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135537481
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135533486
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 5463188
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
4-bromo-2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 137122714
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-methylphenol
CID 137129355
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
2-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5-methoxyphenol
CID 4227419
2,4-dichloro-6-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 5173716
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,4-dinitroaniline
CID 6132068
2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 5139236

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid (CID 45039106) is 4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid is O=[N+]([O-])c1ccc(N/N=C/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid?
The InChIKey is WCKFIJPHKPHMMN-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H10N4O10S2/c18-16(19)9-2-4-11(12(5-9)17(20)21)15-14-7-8-1-3-10(28(22,23)24)6-13(8)29(25,26)27/h1-7,15H,(H,22,23,24)(H,25,26,27)/b14-7+.
What are the key properties of 4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid?
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid has a molecular weight of 446.38 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 45039106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).