3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate

C19H16N2O7 — CID 2264146

IUPAC3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate
SMILESCC(=O)OCCCN1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O
InChIInChI=1S/C19H16N2O7/c1-12(22)27-10-2-9-20-18(23)16-8-7-15(11-17(16)19(20)24)28-14-5-3-13(4-6-14)21(25)26/h3-8,11H,2,9-10H2,1H3
InChIKeyIXMJKOWERUQJNA-UHFFFAOYSA-N
MW384.34 g/mol
LogP2.94
Rot. Bonds7

About 3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate

3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate (PubChem CID 2264146) has the molecular formula C19H16N2O7 and a molecular weight of 384.34 g/mol. Its IUPAC name is 3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate.

Molecular Properties

Compound Name3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate
PubChem CID2264146
Molecular FormulaC19H16N2O7
Molecular Weight384.34 g/mol
Exact Mass384.10
IUPAC Name3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate
SMILESCC(=O)OCCCN1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O
InChIInChI=1S/C19H16N2O7/c1-12(22)27-10-2-9-20-18(23)16-8-7-15(11-17(16)19(20)24)28-14-5-3-13(4-6-14)21(25)26/h3-8,11H,2,9-10H2,1H3
InChIKeyIXMJKOWERUQJNA-UHFFFAOYSA-N
XLogP2.94
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-[4-[2-(2-acetyloxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]-1,3-dioxoisoindol-2-yl]ethyl acetate
CID 5210469
2-(2-methoxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17359550
2-(3-imidazol-1-ylpropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 1414644
[4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate
CID 1115457
2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione
CID 52634717
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 4560237
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429
2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione
CID 16569429
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 3109986
3-[5-(2-acetamidoethoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate
CID 70470124

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate?
The IUPAC name of 3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate (CID 2264146) is 3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate.
What is the SMILES notation for 3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate?
The canonical SMILES for 3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate is CC(=O)OCCCN1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O.
What is the InChIKey of 3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate?
The InChIKey is IXMJKOWERUQJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O7/c1-12(22)27-10-2-9-20-18(23)16-8-7-15(11-17(16)19(20)24)28-14-5-3-13(4-6-14)21(25)26/h3-8,11H,2,9-10H2,1H3.
What are the key properties of 3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate?
3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate has a molecular weight of 384.34 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate is sourced from PubChem (CID 2264146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).