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

C15H9N3O7 — CID 4184601

IUPAC2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H9N3O7/c1-25-13-5-3-8(7-12(13)18(23)24)16-14(19)10-4-2-9(17(21)22)6-11(10)15(16)20/h2-7H,1H3
InChIKeyHXHFXRQSLNCDOF-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.31
Rot. Bonds4

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

2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione (PubChem CID 4184601) has the molecular formula C15H9N3O7 and a molecular weight of 343.25 g/mol. Its IUPAC name is 2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione
PubChem CID4184601
Molecular FormulaC15H9N3O7
Molecular Weight343.25 g/mol
Exact Mass343.04
IUPAC Name2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H9N3O7/c1-25-13-5-3-8(7-12(13)18(23)24)16-14(19)10-4-2-9(17(21)22)6-11(10)15(16)20/h2-7H,1H3
InChIKeyHXHFXRQSLNCDOF-UHFFFAOYSA-N
XLogP2.31
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione
CID 110168012
1-(4-methoxy-3-nitrophenyl)pyrrole-2,5-dione
CID 3299565
5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
CID 68976074
2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione
CID 71321548
4-[5-(2,4-dinitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid
CID 5115325
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
5-nitro-2-(4-propylphenyl)isoindole-1,3-dione
CID 67045729
2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 3109986
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-[4-(2,3-dimethylphenoxy)phenyl]-5-nitroisoindole-1,3-dione
CID 1097761
5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione
CID 17018691
2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione (CID 4184601) is 2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione is COc1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione?
The InChIKey is HXHFXRQSLNCDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O7/c1-25-13-5-3-8(7-12(13)18(23)24)16-14(19)10-4-2-9(17(21)22)6-11(10)15(16)20/h2-7H,1H3.
What are the key properties of 2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione?
2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione has a molecular weight of 343.25 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 4184601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).