2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione

C19H18N2O4 — CID 16796676

IUPAC2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione
SMILESCC(C)(C)c1ccc(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C19H18N2O4/c1-19(2,3)13-6-4-12(5-7-13)11-20-17(22)15-9-8-14(21(24)25)10-16(15)18(20)23/h4-10H,11H2,1-3H3
InChIKeyHPURXEBGSIVSNZ-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.69
Rot. Bonds3

About 2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione

2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione (PubChem CID 16796676) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione
PubChem CID16796676
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione
SMILESCC(C)(C)c1ccc(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C19H18N2O4/c1-19(2,3)13-6-4-12(5-7-13)11-20-17(22)15-9-8-14(21(24)25)10-16(15)18(20)23/h4-10H,11H2,1-3H3
InChIKeyHPURXEBGSIVSNZ-UHFFFAOYSA-N
XLogP3.69
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione (CID 16796676) is 2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione is CC(C)(C)c1ccc(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione?
The InChIKey is HPURXEBGSIVSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-19(2,3)13-6-4-12(5-7-13)11-20-17(22)15-9-8-14(21(24)25)10-16(15)18(20)23/h4-10H,11H2,1-3H3.
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione?
2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione has a molecular weight of 338.36 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 16796676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).