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

C15H10N2O5 — CID 619974

IUPAC2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10N2O5/c1-22-9-6-7-12(13(8-9)17(20)21)16-14(18)10-4-2-3-5-11(10)15(16)19/h2-8H,1H3
InChIKeyDSXDOHMNRWKJAA-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.40
Rot. Bonds3

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

2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione (PubChem CID 619974) has the molecular formula C15H10N2O5 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione
PubChem CID619974
Molecular FormulaC15H10N2O5
Molecular Weight298.25 g/mol
Exact Mass298.06
IUPAC Name2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10N2O5/c1-22-9-6-7-12(13(8-9)17(20)21)16-14(18)10-4-2-3-5-11(10)15(16)19/h2-8H,1H3
InChIKeyDSXDOHMNRWKJAA-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-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7070856
2-(2-nitro-4-phenylphenyl)isoindole-1,3-dione
CID 3412114
17-(4-methoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3136626
(15R,19R)-17-(4-methoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40653466
(15R,19R)-17-(4-methoxy-2-nitrophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 41065875
2-(4-methoxy-3,5-dinitrophenyl)isoindole-1,3-dione
CID 168519853
(1R,2R,6R,7R)-4-(4-methoxy-2-nitrophenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98113481
(5E)-5-benzylidene-3-(4-methoxy-2-nitrophenyl)-2-phenylimidazol-4-one
CID 7343823
(1S,2R,6R,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720177
(1S,2R,6S,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720176
(3aS,4R,7R,7aR)-2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99733058
(1S,2S,6S,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720175

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione?
The IUPAC name of 2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione (CID 619974) is 2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione is COc1ccc(N2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione?
The InChIKey is DSXDOHMNRWKJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O5/c1-22-9-6-7-12(13(8-9)17(20)21)16-14(18)10-4-2-3-5-11(10)15(16)19/h2-8H,1H3.
What are the key properties of 2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione?
2-(4-methoxy-2-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 2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione is sourced from PubChem (CID 619974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).