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

C20H11ClN2O5 — CID 1296002

IUPAC5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione
SMILESO=C1c2ccc(Oc3ccc(Cl)cc3)cc2C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H11ClN2O5/c21-12-4-6-15(7-5-12)28-16-8-9-17-18(11-16)20(25)22(19(17)24)13-2-1-3-14(10-13)23(26)27/h1-11H
InChIKeyLMKVFYROFHLVKW-UHFFFAOYSA-N
MW394.77 g/mol
LogP4.84
Rot. Bonds4

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

5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione (PubChem CID 1296002) has the molecular formula C20H11ClN2O5 and a molecular weight of 394.77 g/mol. Its IUPAC name is 5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione
PubChem CID1296002
Molecular FormulaC20H11ClN2O5
Molecular Weight394.77 g/mol
Exact Mass394.04
IUPAC Name5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione
SMILESO=C1c2ccc(Oc3ccc(Cl)cc3)cc2C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H11ClN2O5/c21-12-4-6-15(7-5-12)28-16-8-9-17-18(11-16)20(25)22(19(17)24)13-2-1-3-14(10-13)23(26)27/h1-11H
InChIKeyLMKVFYROFHLVKW-UHFFFAOYSA-N
XLogP4.84
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.77
LogP ≤ 54.84
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-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321
2-(4-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione
CID 1115477
5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione
CID 3794451
2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 3109986
2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 1365686
4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate
CID 7034915
2-(4-iodophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 1126520
5-(3-aminophenoxy)-2-(3-chlorophenyl)isoindole-1,3-dione
CID 2230936
5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione
CID 3108370
5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2834936
phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5096249
2-(2,5-dimethylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione
CID 5226073

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione?
The IUPAC name of 5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione (CID 1296002) is 5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione?
The canonical SMILES for 5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione is O=C1c2ccc(Oc3ccc(Cl)cc3)cc2C(=O)N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione?
The InChIKey is LMKVFYROFHLVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClN2O5/c21-12-4-6-15(7-5-12)28-16-8-9-17-18(11-16)20(25)22(19(17)24)13-2-1-3-14(10-13)23(26)27/h1-11H.
What are the key properties of 5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione?
5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione has a molecular weight of 394.77 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione is sourced from PubChem (CID 1296002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).