2-[2,6-di(propan-2-yl)phenyl]-5-hydroxy-6-nitroisoindole-1,3-dione

C20H20N2O5 — CID 147043268

IUPAC2-[2,6-di(propan-2-yl)phenyl]-5-hydroxy-6-nitroisoindole-1,3-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(O)c([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C20H20N2O5/c1-10(2)12-6-5-7-13(11(3)4)18(12)21-19(24)14-8-16(22(26)27)17(23)9-15(14)20(21)25/h5-11,23H,1-4H3
InChIKeyAZWHGPUBCSOBMC-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.35
Rot. Bonds4

About 2-[2,6-di(propan-2-yl)phenyl]-5-hydroxy-6-nitroisoindole-1,3-dione

2-[2,6-di(propan-2-yl)phenyl]-5-hydroxy-6-nitroisoindole-1,3-dione (PubChem CID 147043268) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenyl]-5-hydroxy-6-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)phenyl]-5-hydroxy-6-nitroisoindole-1,3-dione
PubChem CID147043268
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name2-[2,6-di(propan-2-yl)phenyl]-5-hydroxy-6-nitroisoindole-1,3-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(O)c([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C20H20N2O5/c1-10(2)12-6-5-7-13(11(3)4)18(12)21-19(24)14-8-16(22(26)27)17(23)9-15(14)20(21)25/h5-11,23H,1-4H3
InChIKeyAZWHGPUBCSOBMC-UHFFFAOYSA-N
XLogP4.35
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione
CID 118670345
2-[2,6-di(propan-2-yl)phenyl]-5-fluoroisoindole-1,3-dione
CID 14071293
3-nitro-2-(2-propan-2-ylphenyl)phenol
CID 150628369
7-[2,6-di(propan-2-yl)phenyl]-2-[7-[2,6-di(propan-2-yl)phenyl]-6,8-dioxo-[1,3]benzodithiolo[6,5-f]isoindol-2-ylidene]-[1,3]benzodithiolo[6,5-f]isoindole-6,8-dione
CID 132511783
24,51-bis[2,6-di(propan-2-yl)phenyl]-24,51-diazapentadecacyclo[45.7.1.12,6.15,9.110,14.113,17.118,22.120,28.129,33.132,36.137,41.140,44.145,49.021,26.048,53]hexahexaconta-1(55),2(66),3,5,7,9(65),10(64),11,13,15,17(63),18,20(61),21(26),22(62),27,29(60),30,32,34,36(59),37(58),38,40,42,44(57),45(56),46,48,53-triacontaene-23,25,50,52-tetrone
CID 102097921
7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,14,22,26-tetracarbonitrile
CID 118893722
5,6-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
CID 121247998
5-methyl-4-nitro-2-propan-2-ylphenol
CID 713200
azane;2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylic acid
CID 173421133
1,2-dinitro-3-propan-2-ylbenzene
CID 14670542
2,3,9,10-tetrabromo-6,13-bis[2,6-di(propan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 23652064
4-(4-hydroxy-2-methyl-5-nitrophenyl)-5-methyl-2-nitrophenol
CID 18172665

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-5-hydroxy-6-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-5-hydroxy-6-nitroisoindole-1,3-dione (CID 147043268) is 2-[2,6-di(propan-2-yl)phenyl]-5-hydroxy-6-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenyl]-5-hydroxy-6-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2,6-di(propan-2-yl)phenyl]-5-hydroxy-6-nitroisoindole-1,3-dione is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(O)c([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 2-[2,6-di(propan-2-yl)phenyl]-5-hydroxy-6-nitroisoindole-1,3-dione?
The InChIKey is AZWHGPUBCSOBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-10(2)12-6-5-7-13(11(3)4)18(12)21-19(24)14-8-16(22(26)27)17(23)9-15(14)20(21)25/h5-11,23H,1-4H3.
What are the key properties of 2-[2,6-di(propan-2-yl)phenyl]-5-hydroxy-6-nitroisoindole-1,3-dione?
2-[2,6-di(propan-2-yl)phenyl]-5-hydroxy-6-nitroisoindole-1,3-dione has a molecular weight of 368.39 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)phenyl]-5-hydroxy-6-nitroisoindole-1,3-dione is sourced from PubChem (CID 147043268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).