2-[4-(2,3-dimethylphenoxy)phenyl]-5-nitroisoindole-1,3-dione

C22H16N2O5 — CID 1097761

IUPAC2-[4-(2,3-dimethylphenoxy)phenyl]-5-nitroisoindole-1,3-dione
SMILESCc1cccc(Oc2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2)c1C
InChIInChI=1S/C22H16N2O5/c1-13-4-3-5-20(14(13)2)29-17-9-6-15(7-10-17)23-21(25)18-11-8-16(24(27)28)12-19(18)22(23)26/h3-12H,1-2H3
InChIKeyRTNVDBNXGBEGFU-UHFFFAOYSA-N
MW388.38 g/mol
LogP4.80
Rot. Bonds4

About 2-[4-(2,3-dimethylphenoxy)phenyl]-5-nitroisoindole-1,3-dione

2-[4-(2,3-dimethylphenoxy)phenyl]-5-nitroisoindole-1,3-dione (PubChem CID 1097761) has the molecular formula C22H16N2O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is 2-[4-(2,3-dimethylphenoxy)phenyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(2,3-dimethylphenoxy)phenyl]-5-nitroisoindole-1,3-dione
PubChem CID1097761
Molecular FormulaC22H16N2O5
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC Name2-[4-(2,3-dimethylphenoxy)phenyl]-5-nitroisoindole-1,3-dione
SMILESCc1cccc(Oc2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2)c1C
InChIInChI=1S/C22H16N2O5/c1-13-4-3-5-20(14(13)2)29-17-9-6-15(7-10-17)23-21(25)18-11-8-16(24(27)28)12-19(18)22(23)26/h3-12H,1-2H3
InChIKeyRTNVDBNXGBEGFU-UHFFFAOYSA-N
XLogP4.80
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.80
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-(2,3-dimethylphenoxy)phenyl]isoindole-1,3-dione
CID 765583
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-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 3109986
5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
CID 68976074
2-(4-iodophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 1126520
2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione
CID 110168012
2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione
CID 71321548
[4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate
CID 1115457
2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione
CID 4184601
5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione
CID 1296002

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dimethylphenoxy)phenyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[4-(2,3-dimethylphenoxy)phenyl]-5-nitroisoindole-1,3-dione (CID 1097761) is 2-[4-(2,3-dimethylphenoxy)phenyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(2,3-dimethylphenoxy)phenyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(2,3-dimethylphenoxy)phenyl]-5-nitroisoindole-1,3-dione is Cc1cccc(Oc2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2)c1C.
What is the InChIKey of 2-[4-(2,3-dimethylphenoxy)phenyl]-5-nitroisoindole-1,3-dione?
The InChIKey is RTNVDBNXGBEGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5/c1-13-4-3-5-20(14(13)2)29-17-9-6-15(7-10-17)23-21(25)18-11-8-16(24(27)28)12-19(18)22(23)26/h3-12H,1-2H3.
What are the key properties of 2-[4-(2,3-dimethylphenoxy)phenyl]-5-nitroisoindole-1,3-dione?
2-[4-(2,3-dimethylphenoxy)phenyl]-5-nitroisoindole-1,3-dione has a molecular weight of 388.38 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dimethylphenoxy)phenyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 1097761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).