5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione

C15H10N2O5 — CID 68976074

IUPAC5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
SMILESCOc1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C15H10N2O5/c1-22-11-6-7-12-13(8-11)15(19)16(14(12)18)9-2-4-10(5-3-9)17(20)21/h2-8H,1H3
InChIKeyBQXHMXILMHEQEL-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.40
Rot. Bonds3

About 5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione

5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione (PubChem CID 68976074) has the molecular formula C15H10N2O5 and a molecular weight of 298.25 g/mol. Its IUPAC name is 5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
PubChem CID68976074
Molecular FormulaC15H10N2O5
Molecular Weight298.25 g/mol
Exact Mass298.06
IUPAC Name5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
SMILESCOc1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C15H10N2O5/c1-22-11-6-7-12-13(8-11)15(19)16(14(12)18)9-2-4-10(5-3-9)17(20)21/h2-8H,1H3
InChIKeyBQXHMXILMHEQEL-UHFFFAOYSA-N
XLogP2.40
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
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-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 3109986
2-(4-iodophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 1126520
methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 2831526
[4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate
CID 1115457
2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione
CID 110168012
2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione
CID 4184601
2-[4-(dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione
CID 25270868
2-(4-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione
CID 1115477
5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione
CID 3108370
2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321
2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione
CID 71321548
2-(5-chloro-2,4-dimethoxyphenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17359549

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione?
The IUPAC name of 5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione (CID 68976074) is 5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione?
The canonical SMILES for 5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione is COc1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O.
What is the InChIKey of 5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione?
The InChIKey is BQXHMXILMHEQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O5/c1-22-11-6-7-12-13(8-11)15(19)16(14(12)18)9-2-4-10(5-3-9)17(20)21/h2-8H,1H3.
What are the key properties of 5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione?
5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione has a molecular weight of 298.25 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione is sourced from PubChem (CID 68976074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).