3-amino-6-[2-(4-nitrophenyl)ethenyl]benzene-1,2-disulfonic acid

C14H12N2O8S2 — CID 142098792

IUPAC3-amino-6-[2-(4-nitrophenyl)ethenyl]benzene-1,2-disulfonic acid
SMILESNc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C14H12N2O8S2/c15-12-8-5-10(13(25(19,20)21)14(12)26(22,23)24)4-1-9-2-6-11(7-3-9)16(17)18/h1-8H,15H2,(H,19,20,21)(H,22,23,24)
InChIKeyDRMLVYSKNWSNOC-UHFFFAOYSA-N
MW400.39 g/mol
LogP1.84
Rot. Bonds5

About 3-amino-6-[2-(4-nitrophenyl)ethenyl]benzene-1,2-disulfonic acid

3-amino-6-[2-(4-nitrophenyl)ethenyl]benzene-1,2-disulfonic acid (PubChem CID 142098792) has the molecular formula C14H12N2O8S2 and a molecular weight of 400.39 g/mol. Its IUPAC name is 3-amino-6-[2-(4-nitrophenyl)ethenyl]benzene-1,2-disulfonic acid.

Molecular Properties

Compound Name3-amino-6-[2-(4-nitrophenyl)ethenyl]benzene-1,2-disulfonic acid
PubChem CID142098792
Molecular FormulaC14H12N2O8S2
Molecular Weight400.39 g/mol
Exact Mass400.00
IUPAC Name3-amino-6-[2-(4-nitrophenyl)ethenyl]benzene-1,2-disulfonic acid
SMILESNc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C14H12N2O8S2/c15-12-8-5-10(13(25(19,20)21)14(12)26(22,23)24)4-1-9-2-6-11(7-3-9)16(17)18/h1-8H,15H2,(H,19,20,21)(H,22,23,24)
InChIKeyDRMLVYSKNWSNOC-UHFFFAOYSA-N
XLogP1.84
TPSA177.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
(E)-3-(4-nitrophenyl)prop-2-ene-1-sulfonic acid
CID 132533795
5-[2-(4-nitrophenyl)ethenyl]benzene-1,3-diol
CID 68740509
CID 131878573
CID 131878573
2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 10251961
4-nitrobenzenesulfonic acid
CID 160847002
1-[(E)-2-hydroxysulfanylethenyl]-4-nitrobenzene
CID 143668181
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-(1,2,2-triphenylethenyl)benzene
CID 122387898
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene
CID 122387900
1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid
CID 174306447
2,4-dichloro-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6024519
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[2-(4-nitrophenyl)ethenyl]benzene-1,2-disulfonic acid?
The IUPAC name of 3-amino-6-[2-(4-nitrophenyl)ethenyl]benzene-1,2-disulfonic acid (CID 142098792) is 3-amino-6-[2-(4-nitrophenyl)ethenyl]benzene-1,2-disulfonic acid.
What is the SMILES notation for 3-amino-6-[2-(4-nitrophenyl)ethenyl]benzene-1,2-disulfonic acid?
The canonical SMILES for 3-amino-6-[2-(4-nitrophenyl)ethenyl]benzene-1,2-disulfonic acid is Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)c1S(=O)(=O)O.
What is the InChIKey of 3-amino-6-[2-(4-nitrophenyl)ethenyl]benzene-1,2-disulfonic acid?
The InChIKey is DRMLVYSKNWSNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O8S2/c15-12-8-5-10(13(25(19,20)21)14(12)26(22,23)24)4-1-9-2-6-11(7-3-9)16(17)18/h1-8H,15H2,(H,19,20,21)(H,22,23,24).
What are the key properties of 3-amino-6-[2-(4-nitrophenyl)ethenyl]benzene-1,2-disulfonic acid?
3-amino-6-[2-(4-nitrophenyl)ethenyl]benzene-1,2-disulfonic acid has a molecular weight of 400.39 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[2-(4-nitrophenyl)ethenyl]benzene-1,2-disulfonic acid is sourced from PubChem (CID 142098792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).