5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione

C19H11N3O5 — CID 1117013

IUPAC5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione
SMILESO=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1c1ccccn1
InChIInChI=1S/C19H11N3O5/c23-18-15-9-8-14(27-13-6-4-12(5-7-13)22(25)26)11-16(15)19(24)21(18)17-3-1-2-10-20-17/h1-11H
InChIKeyRRQHMHBKEBHXPJ-UHFFFAOYSA-N
MW361.31 g/mol
LogP3.58
Rot. Bonds4

About 5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione

5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione (PubChem CID 1117013) has the molecular formula C19H11N3O5 and a molecular weight of 361.31 g/mol. Its IUPAC name is 5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione.

Molecular Properties

Compound Name5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione
PubChem CID1117013
Molecular FormulaC19H11N3O5
Molecular Weight361.31 g/mol
Exact Mass361.07
IUPAC Name5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione
SMILESO=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1c1ccccn1
InChIInChI=1S/C19H11N3O5/c23-18-15-9-8-14(27-13-6-4-12(5-7-13)22(25)26)11-16(15)19(24)21(18)17-3-1-2-10-20-17/h1-11H
InChIKeyRRQHMHBKEBHXPJ-UHFFFAOYSA-N
XLogP3.58
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 3109986
2-(4-iodophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 1126520
5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2834936
4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate
CID 7034915
2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321
2-(2-hydroxy-4-nitrophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17296478
5-nitro-2-(4-nitro-2-pyridinyl)isoindole-1,3-dione
CID 3823487
[4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate
CID 1115457
5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione
CID 1296002
2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 1365686
2-(5-chloro-2,4-dimethoxyphenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17359549
methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 2831526

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione?
The IUPAC name of 5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione (CID 1117013) is 5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione.
What is the SMILES notation for 5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione?
The canonical SMILES for 5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione is O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1c1ccccn1.
What is the InChIKey of 5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione?
The InChIKey is RRQHMHBKEBHXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O5/c23-18-15-9-8-14(27-13-6-4-12(5-7-13)22(25)26)11-16(15)19(24)21(18)17-3-1-2-10-20-17/h1-11H.
What are the key properties of 5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione?
5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione has a molecular weight of 361.31 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione is sourced from PubChem (CID 1117013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).