2-[2-[2,4-dihydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]ethyl]isoindole-1,3-dione

C22H16N4O6 — CID 135474677

IUPAC2-[2-[2,4-dihydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)c(O)cc1O
InChIInChI=1S/C22H16N4O6/c27-19-12-20(28)18(24-23-14-5-7-15(8-6-14)26(31)32)11-13(19)9-10-25-21(29)16-3-1-2-4-17(16)22(25)30/h1-8,11-12,27-28H,9-10H2/b24-23+
InChIKeyMRUANCWHSUMEQL-WCWDXBQESA-N
MW432.39 g/mol
LogP4.26
Rot. Bonds6

About 2-[2-[2,4-dihydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]ethyl]isoindole-1,3-dione

2-[2-[2,4-dihydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]ethyl]isoindole-1,3-dione (PubChem CID 135474677) has the molecular formula C22H16N4O6 and a molecular weight of 432.39 g/mol. Its IUPAC name is 2-[2-[2,4-dihydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2,4-dihydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]ethyl]isoindole-1,3-dione
PubChem CID135474677
Molecular FormulaC22H16N4O6
Molecular Weight432.39 g/mol
Exact Mass432.11
IUPAC Name2-[2-[2,4-dihydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)c(O)cc1O
InChIInChI=1S/C22H16N4O6/c27-19-12-20(28)18(24-23-14-5-7-15(8-6-14)26(31)32)11-13(19)9-10-25-21(29)16-3-1-2-4-17(16)22(25)30/h1-8,11-12,27-28H,9-10H2/b24-23+
InChIKeyMRUANCWHSUMEQL-WCWDXBQESA-N
XLogP4.26
TPSA145.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[3-hydroxy-4-[(2-hydroxy-4-nitrophenyl)diazenyl]phenyl]isoindole-1,3-dione
CID 136830770
(4-nitrophenyl)-phenyldiazene
CID 17222
4-diphenylphosphinothioyl-2-[(4-nitrophenyl)diazenyl]phenol
CID 135501708
2-[5-(2-hydroxy-4-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 154108109
2-(2-hydroxy-5-nitrophenyl)isoindole-1,3-dione
CID 132965088
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-[(2-fluoro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 70847669
(4-nitrophenyl) 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-5-carboxylate
CID 57206075
2-(3-nitrophenyl)ethanamine;2-[2-(3-nitrophenyl)ethyl]isoindole-1,3-dione
CID 162171519
[4-methoxy-2-[(4-nitrophenyl)diazenyl]-5-phenyldiazenylphenyl]methanol
CID 156681842
2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione
CID 15349825
2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione
CID 69181676

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,4-dihydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[2,4-dihydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]ethyl]isoindole-1,3-dione (CID 135474677) is 2-[2-[2,4-dihydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2,4-dihydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[2,4-dihydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)c(O)cc1O.
What is the InChIKey of 2-[2-[2,4-dihydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]ethyl]isoindole-1,3-dione?
The InChIKey is MRUANCWHSUMEQL-WCWDXBQESA-N. The full InChI is InChI=1S/C22H16N4O6/c27-19-12-20(28)18(24-23-14-5-7-15(8-6-14)26(31)32)11-13(19)9-10-25-21(29)16-3-1-2-4-17(16)22(25)30/h1-8,11-12,27-28H,9-10H2/b24-23+.
What are the key properties of 2-[2-[2,4-dihydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]ethyl]isoindole-1,3-dione?
2-[2-[2,4-dihydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]ethyl]isoindole-1,3-dione has a molecular weight of 432.39 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,4-dihydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 135474677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).