2-[(2,3,4,5,6-pentamethylphenyl)methyl]isoindole-1,3-dione

C20H21NO2 — CID 2803008

IUPAC2-[(2,3,4,5,6-pentamethylphenyl)methyl]isoindole-1,3-dione
SMILESCc1c(C)c(C)c(CN2C(=O)c3ccccc3C2=O)c(C)c1C
InChIInChI=1S/C20H21NO2/c1-11-12(2)14(4)18(15(5)13(11)3)10-21-19(22)16-8-6-7-9-17(16)20(21)23/h6-9H,10H2,1-5H3
InChIKeyNBQDUYHXANYCAX-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.02
Rot. Bonds2

About 2-[(2,3,4,5,6-pentamethylphenyl)methyl]isoindole-1,3-dione

2-[(2,3,4,5,6-pentamethylphenyl)methyl]isoindole-1,3-dione (PubChem CID 2803008) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentamethylphenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentamethylphenyl)methyl]isoindole-1,3-dione
PubChem CID2803008
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name2-[(2,3,4,5,6-pentamethylphenyl)methyl]isoindole-1,3-dione
SMILESCc1c(C)c(C)c(CN2C(=O)c3ccccc3C2=O)c(C)c1C
InChIInChI=1S/C20H21NO2/c1-11-12(2)14(4)18(15(5)13(11)3)10-21-19(22)16-8-6-7-9-17(16)20(21)23/h6-9H,10H2,1-5H3
InChIKeyNBQDUYHXANYCAX-UHFFFAOYSA-N
XLogP4.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4,5,6-pentamethylphenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2,3,4,5,6-pentamethylphenyl)methyl]isoindole-1,3-dione (CID 2803008) is 2-[(2,3,4,5,6-pentamethylphenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2,3,4,5,6-pentamethylphenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2,3,4,5,6-pentamethylphenyl)methyl]isoindole-1,3-dione is Cc1c(C)c(C)c(CN2C(=O)c3ccccc3C2=O)c(C)c1C.
What is the InChIKey of 2-[(2,3,4,5,6-pentamethylphenyl)methyl]isoindole-1,3-dione?
The InChIKey is NBQDUYHXANYCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-11-12(2)14(4)18(15(5)13(11)3)10-21-19(22)16-8-6-7-9-17(16)20(21)23/h6-9H,10H2,1-5H3.
What are the key properties of 2-[(2,3,4,5,6-pentamethylphenyl)methyl]isoindole-1,3-dione?
2-[(2,3,4,5,6-pentamethylphenyl)methyl]isoindole-1,3-dione has a molecular weight of 307.39 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5,6-pentamethylphenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 2803008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).