2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione

C19H18N2O5 — CID 90431397

IUPAC2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O5/c22-18-14-8-2-3-9-15(14)19(23)20(18)12-6-1-7-13-26-17-11-5-4-10-16(17)21(24)25/h2-5,8-11H,1,6-7,12-13H2
InChIKeyZUTOKPFNZQOLED-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.44
Rot. Bonds8

About 2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione

2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione (PubChem CID 90431397) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione
PubChem CID90431397
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O5/c22-18-14-8-2-3-9-15(14)19(23)20(18)12-6-1-7-13-26-17-11-5-4-10-16(17)21(24)25/h2-5,8-11H,1,6-7,12-13H2
InChIKeyZUTOKPFNZQOLED-UHFFFAOYSA-N
XLogP3.44
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

dipotassium;2-[3-(4-fluoro-2-nitrophenoxy)propyl]isoindole-1,3-dione;carbonate
CID 157050689
2-[10-(5-chloro-2-methyl-4-nitrophenoxy)decyl]isoindole-1,3-dione
CID 46927983
2-[4-(3-methyl-2-nitrophenoxy)butyl]isoindole-1,3-dione
CID 112828307
2-[5-(2-hydroxy-4-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 154108109
11-(2-nitrophenoxy)undecan-1-amine
CID 25180908
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione
CID 112788844
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
3-(2-nitrophenoxy)propan-1-ol
CID 18791292

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione (CID 90431397) is 2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione?
The InChIKey is ZUTOKPFNZQOLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c22-18-14-8-2-3-9-15(14)19(23)20(18)12-6-1-7-13-26-17-11-5-4-10-16(17)21(24)25/h2-5,8-11H,1,6-7,12-13H2.
What are the key properties of 2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione?
2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione has a molecular weight of 354.36 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione is sourced from PubChem (CID 90431397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).