2-[2,6-Di(propan-2-yl)phenyl]-4-nitro-1H-isoindole-1,3(2H)-dione

HCID 20038035

Notes Reactions

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Basic information

CAS: 114215-37-1
Standard SMILES: CC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIKey: HTKHAKKSAQLKRJ-UHFFFAOYSA-N
Molecular formula: C20H20N2O4
Average molar mass: 352.4 g/mol
Monoisotopic mass: 352.14230712

Names & identifiers

Preferred name: 2-[2,6-Di(propan-2-yl)phenyl]-4-nitro-1H-isoindole-1,3(2H)-dione
IUPAC: 2-[2,6-di(propan-2-yl)phenyl]-4-nitroisoindole-1,3-dione

Names & synonyms

114215-37-1CHEMBL90616SCHEMBL98126762-(2,6-diisopropylphenyl)-4-nitroisoindoline-1,3-dioneDTXSID30601887HTKHAKKSAQLKRJ-UHFFFAOYSA-N2-[2,6-Di(propan-2-yl)phenyl]-4-nitro-1H-isoindole-1,3(2H)-dioneBDBM50075331N-(2',6'-diisopropylphenyl)-3-nitrophthalimide2-(2,6-Diisopropyl-phenyl)-4-nitro-isoindole-1,3-dione

Database identifiers

CAS: 114215-37-1
PubChem CID: 20038035
DTXSID: DTXSID30601887
ChEMBL: CHEMBL90616
Nikkaji: J705.974D

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 83.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 26
Formal charge: 0
Complexity: 567

Related reactions

2 records

New reaction record

HRID 1208648As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1904746As reactantuspto-grants-1989_06

Compound notes

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