2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-nitroisoindole-1,3-dione

C18H16N2O5 — CID 3754795

IUPAC2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-nitroisoindole-1,3-dione
SMILESCc1cc(O)c(C(C)C)cc1N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C18H16N2O5/c1-9(2)13-8-15(10(3)6-16(13)21)19-17(22)12-5-4-11(20(24)25)7-14(12)18(19)23/h4-9,21H,1-3H3
InChIKeyMSUHGCNAFXLLAL-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.53
Rot. Bonds3

About 2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-nitroisoindole-1,3-dione

2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-nitroisoindole-1,3-dione (PubChem CID 3754795) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-nitroisoindole-1,3-dione
PubChem CID3754795
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-nitroisoindole-1,3-dione
SMILESCc1cc(O)c(C(C)C)cc1N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C18H16N2O5/c1-9(2)13-8-15(10(3)6-16(13)21)19-17(22)12-5-4-11(20(24)25)7-14(12)18(19)23/h4-9,21H,1-3H3
InChIKeyMSUHGCNAFXLLAL-UHFFFAOYSA-N
XLogP3.53
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-nitroisoindole-1,3-dione (CID 3754795) is 2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-nitroisoindole-1,3-dione is Cc1cc(O)c(C(C)C)cc1N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-nitroisoindole-1,3-dione?
The InChIKey is MSUHGCNAFXLLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-9(2)13-8-15(10(3)6-16(13)21)19-17(22)12-5-4-11(20(24)25)7-14(12)18(19)23/h4-9,21H,1-3H3.
What are the key properties of 2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-nitroisoindole-1,3-dione?
2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-nitroisoindole-1,3-dione has a molecular weight of 340.34 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 3754795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).