2-[3-hydroxy-4-[(2-hydroxy-4-nitrophenyl)diazenyl]phenyl]isoindole-1,3-dione

C20H12N4O6 — CID 136830770

IUPAC2-[3-hydroxy-4-[(2-hydroxy-4-nitrophenyl)diazenyl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2O)c(O)c1
InChIInChI=1S/C20H12N4O6/c25-17-9-11(23-19(27)13-3-1-2-4-14(13)20(23)28)5-7-15(17)21-22-16-8-6-12(24(29)30)10-18(16)26/h1-10,25-26H/b22-21+
InChIKeyKBCRZHUOQSMNPH-QURGRASLSA-N
MW404.34 g/mol
LogP4.22
Rot. Bonds4

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

2-[3-hydroxy-4-[(2-hydroxy-4-nitrophenyl)diazenyl]phenyl]isoindole-1,3-dione (PubChem CID 136830770) has the molecular formula C20H12N4O6 and a molecular weight of 404.34 g/mol. Its IUPAC name is 2-[3-hydroxy-4-[(2-hydroxy-4-nitrophenyl)diazenyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-hydroxy-4-[(2-hydroxy-4-nitrophenyl)diazenyl]phenyl]isoindole-1,3-dione
PubChem CID136830770
Molecular FormulaC20H12N4O6
Molecular Weight404.34 g/mol
Exact Mass404.08
IUPAC Name2-[3-hydroxy-4-[(2-hydroxy-4-nitrophenyl)diazenyl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2O)c(O)c1
InChIInChI=1S/C20H12N4O6/c25-17-9-11(23-19(27)13-3-1-2-4-14(13)20(23)28)5-7-15(17)21-22-16-8-6-12(24(29)30)10-18(16)26/h1-10,25-26H/b22-21+
InChIKeyKBCRZHUOQSMNPH-QURGRASLSA-N
XLogP4.22
TPSA145.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.22
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-(2-hydroxy-5-nitrophenyl)isoindole-1,3-dione
CID 132965088
2-(7-nitro-9H-fluoren-2-yl)isoindole-1,3-dione
CID 3874335
2-[2-[2,4-dihydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]ethyl]isoindole-1,3-dione
CID 135474677
5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione
CID 17018691
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione
CID 168515991
2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
CID 677455
2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione
CID 168516776
4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide
CID 168518775
4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid
CID 168519854
N-(2-chloro-4-nitrophenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 17016407
1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron
CID 167455353

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-4-[(2-hydroxy-4-nitrophenyl)diazenyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-hydroxy-4-[(2-hydroxy-4-nitrophenyl)diazenyl]phenyl]isoindole-1,3-dione (CID 136830770) is 2-[3-hydroxy-4-[(2-hydroxy-4-nitrophenyl)diazenyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-hydroxy-4-[(2-hydroxy-4-nitrophenyl)diazenyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-hydroxy-4-[(2-hydroxy-4-nitrophenyl)diazenyl]phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2O)c(O)c1.
What is the InChIKey of 2-[3-hydroxy-4-[(2-hydroxy-4-nitrophenyl)diazenyl]phenyl]isoindole-1,3-dione?
The InChIKey is KBCRZHUOQSMNPH-QURGRASLSA-N. The full InChI is InChI=1S/C20H12N4O6/c25-17-9-11(23-19(27)13-3-1-2-4-14(13)20(23)28)5-7-15(17)21-22-16-8-6-12(24(29)30)10-18(16)26/h1-10,25-26H/b22-21+.
What are the key properties of 2-[3-hydroxy-4-[(2-hydroxy-4-nitrophenyl)diazenyl]phenyl]isoindole-1,3-dione?
2-[3-hydroxy-4-[(2-hydroxy-4-nitrophenyl)diazenyl]phenyl]isoindole-1,3-dione has a molecular weight of 404.34 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-4-[(2-hydroxy-4-nitrophenyl)diazenyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 136830770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).