4-(5-methoxy-2-nitrophenyl)-7-(2-nitrophenyl)isoindole-1,3-dione

C21H13N3O7 — CID 14699120

IUPAC4-(5-methoxy-2-nitrophenyl)-7-(2-nitrophenyl)isoindole-1,3-dione
SMILESCOc1ccc([N+](=O)[O-])c(-c2ccc(-c3ccccc3[N+](=O)[O-])c3c2C(=O)NC3=O)c1
InChIInChI=1S/C21H13N3O7/c1-31-11-6-9-17(24(29)30)15(10-11)14-8-7-13(18-19(14)21(26)22-20(18)25)12-4-2-3-5-16(12)23(27)28/h2-10H,1H3,(H,22,25,26)
InChIKeyRGOLYXUCSZWXJD-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.73
Rot. Bonds5

About 4-(5-methoxy-2-nitrophenyl)-7-(2-nitrophenyl)isoindole-1,3-dione

4-(5-methoxy-2-nitrophenyl)-7-(2-nitrophenyl)isoindole-1,3-dione (PubChem CID 14699120) has the molecular formula C21H13N3O7 and a molecular weight of 419.35 g/mol. Its IUPAC name is 4-(5-methoxy-2-nitrophenyl)-7-(2-nitrophenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(5-methoxy-2-nitrophenyl)-7-(2-nitrophenyl)isoindole-1,3-dione
PubChem CID14699120
Molecular FormulaC21H13N3O7
Molecular Weight419.35 g/mol
Exact Mass419.08
IUPAC Name4-(5-methoxy-2-nitrophenyl)-7-(2-nitrophenyl)isoindole-1,3-dione
SMILESCOc1ccc([N+](=O)[O-])c(-c2ccc(-c3ccccc3[N+](=O)[O-])c3c2C(=O)NC3=O)c1
InChIInChI=1S/C21H13N3O7/c1-31-11-6-9-17(24(29)30)15(10-11)14-8-7-13(18-19(14)21(26)22-20(18)25)12-4-2-3-5-16(12)23(27)28/h2-10H,1H3,(H,22,25,26)
InChIKeyRGOLYXUCSZWXJD-UHFFFAOYSA-N
XLogP3.73
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
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

4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
4-methoxy-2-nitro-1-phenylbenzene
CID 11401937
5-(5-methoxy-2-nitrophenyl)-2,2-dimethyl-3H-1,3,4-thiadiazole
CID 57409458
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
4-nitroisoindole-1,3-dione
CID 11779
2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one
CID 46189780
2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione
CID 619974
3-(4-methoxyphenyl)-5-(2-nitrophenyl)-1H-pyrazole
CID 71743082
1-(5-chloro-2-nitrophenyl)-4-methoxy-2-phenylmethoxybenzene
CID 24749966
4-fluoro-1-methoxy-2-(2-nitrophenyl)benzene
CID 22147723
6-methoxy-1-(2-nitrophenyl)isoquinoline
CID 134913615
3-(4-methoxy-2-nitrophenyl)chromen-4-one
CID 122463872

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-2-nitrophenyl)-7-(2-nitrophenyl)isoindole-1,3-dione?
The IUPAC name of 4-(5-methoxy-2-nitrophenyl)-7-(2-nitrophenyl)isoindole-1,3-dione (CID 14699120) is 4-(5-methoxy-2-nitrophenyl)-7-(2-nitrophenyl)isoindole-1,3-dione.
What is the SMILES notation for 4-(5-methoxy-2-nitrophenyl)-7-(2-nitrophenyl)isoindole-1,3-dione?
The canonical SMILES for 4-(5-methoxy-2-nitrophenyl)-7-(2-nitrophenyl)isoindole-1,3-dione is COc1ccc([N+](=O)[O-])c(-c2ccc(-c3ccccc3[N+](=O)[O-])c3c2C(=O)NC3=O)c1.
What is the InChIKey of 4-(5-methoxy-2-nitrophenyl)-7-(2-nitrophenyl)isoindole-1,3-dione?
The InChIKey is RGOLYXUCSZWXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O7/c1-31-11-6-9-17(24(29)30)15(10-11)14-8-7-13(18-19(14)21(26)22-20(18)25)12-4-2-3-5-16(12)23(27)28/h2-10H,1H3,(H,22,25,26).
What are the key properties of 4-(5-methoxy-2-nitrophenyl)-7-(2-nitrophenyl)isoindole-1,3-dione?
4-(5-methoxy-2-nitrophenyl)-7-(2-nitrophenyl)isoindole-1,3-dione has a molecular weight of 419.35 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-2-nitrophenyl)-7-(2-nitrophenyl)isoindole-1,3-dione is sourced from PubChem (CID 14699120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).