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

C15H9N3O7 — CID 168519853

IUPAC2-(4-methoxy-3,5-dinitrophenyl)isoindole-1,3-dione
SMILESCOc1c([N+](=O)[O-])cc(N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H9N3O7/c1-25-13-11(17(21)22)6-8(7-12(13)18(23)24)16-14(19)9-4-2-3-5-10(9)15(16)20/h2-7H,1H3
InChIKeySLDKGJIEYWXMKP-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.31
Rot. Bonds4

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

2-(4-methoxy-3,5-dinitrophenyl)isoindole-1,3-dione (PubChem CID 168519853) has the molecular formula C15H9N3O7 and a molecular weight of 343.25 g/mol. Its IUPAC name is 2-(4-methoxy-3,5-dinitrophenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-methoxy-3,5-dinitrophenyl)isoindole-1,3-dione
PubChem CID168519853
Molecular FormulaC15H9N3O7
Molecular Weight343.25 g/mol
Exact Mass343.04
IUPAC Name2-(4-methoxy-3,5-dinitrophenyl)isoindole-1,3-dione
SMILESCOc1c([N+](=O)[O-])cc(N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H9N3O7/c1-25-13-11(17(21)22)6-8(7-12(13)18(23)24)16-14(19)9-4-2-3-5-10(9)15(16)20/h2-7H,1H3
InChIKeySLDKGJIEYWXMKP-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-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione
CID 619974
2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione
CID 168515991
1-(4-methoxy-3,5-dinitrophenyl)-3,5-dinitropyridin-4-one
CID 125115055
2-methoxy-1,3-dinitroanthracene-9,10-dione
CID 71720652
2-[1-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethyl]isoindole-1,3-dione
CID 175492089
2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione
CID 4184601
4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide
CID 168518775
4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid
CID 168519854
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 56508343
1,2-dimethoxy-4-nitronaphthalene
CID 12579212
2-[4-cyclopropyl-3-nitro-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 58287149
2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
CID 1291235

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3,5-dinitrophenyl)isoindole-1,3-dione?
The IUPAC name of 2-(4-methoxy-3,5-dinitrophenyl)isoindole-1,3-dione (CID 168519853) is 2-(4-methoxy-3,5-dinitrophenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-methoxy-3,5-dinitrophenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-methoxy-3,5-dinitrophenyl)isoindole-1,3-dione is COc1c([N+](=O)[O-])cc(N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-methoxy-3,5-dinitrophenyl)isoindole-1,3-dione?
The InChIKey is SLDKGJIEYWXMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O7/c1-25-13-11(17(21)22)6-8(7-12(13)18(23)24)16-14(19)9-4-2-3-5-10(9)15(16)20/h2-7H,1H3.
What are the key properties of 2-(4-methoxy-3,5-dinitrophenyl)isoindole-1,3-dione?
2-(4-methoxy-3,5-dinitrophenyl)isoindole-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-3,5-dinitrophenyl)isoindole-1,3-dione is sourced from PubChem (CID 168519853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).