2-(4-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione

C21H14N2O5 — CID 1115477

IUPAC2-(4-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)cc1
InChIInChI=1S/C21H14N2O5/c1-13-5-7-14(8-6-13)22-20(24)18-10-9-17(12-19(18)21(22)25)28-16-4-2-3-15(11-16)23(26)27/h2-12H,1H3
InChIKeyXWWZMPNSQHOSQP-UHFFFAOYSA-N
MW374.35 g/mol
LogP4.50
Rot. Bonds4

About 2-(4-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione

2-(4-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione (PubChem CID 1115477) has the molecular formula C21H14N2O5 and a molecular weight of 374.35 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione
PubChem CID1115477
Molecular FormulaC21H14N2O5
Molecular Weight374.35 g/mol
Exact Mass374.09
IUPAC Name2-(4-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)cc1
InChIInChI=1S/C21H14N2O5/c1-13-5-7-14(8-6-13)22-20(24)18-10-9-17(12-19(18)21(22)25)28-16-4-2-3-15(11-16)23(26)27/h2-12H,1H3
InChIKeyXWWZMPNSQHOSQP-UHFFFAOYSA-N
XLogP4.50
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 54.50
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-(2,5-dimethylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione
CID 5226073
2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 3109986
2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321
4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate
CID 7034915
5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione
CID 1296002
2-(4-iodophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 1126520
2-methyl-5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 59133266
2-cyclopentyl-5-(3-nitrophenoxy)isoindole-1,3-dione
CID 9322528
2-[4-(2,3-dimethylphenoxy)phenyl]-5-nitroisoindole-1,3-dione
CID 1097761
5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
CID 68976074
[4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate
CID 1115457
5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione
CID 3108370

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione?
The IUPAC name of 2-(4-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione (CID 1115477) is 2-(4-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione?
The canonical SMILES for 2-(4-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione is Cc1ccc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione?
The InChIKey is XWWZMPNSQHOSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O5/c1-13-5-7-14(8-6-13)22-20(24)18-10-9-17(12-19(18)21(22)25)28-16-4-2-3-15(11-16)23(26)27/h2-12H,1H3.
What are the key properties of 2-(4-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione?
2-(4-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione has a molecular weight of 374.35 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione is sourced from PubChem (CID 1115477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).