2-(3-hydroxypropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione

C17H14N2O6 — CID 2264883

IUPAC2-(3-hydroxypropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
SMILESO=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1CCCO
InChIInChI=1S/C17H14N2O6/c20-9-1-8-18-16(21)14-7-6-13(10-15(14)17(18)22)25-12-4-2-11(3-5-12)19(23)24/h2-7,10,20H,1,8-9H2
InChIKeyCFKSLSCNQRNFDW-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.37
Rot. Bonds6

About 2-(3-hydroxypropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione

2-(3-hydroxypropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione (PubChem CID 2264883) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
PubChem CID2264883
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Name2-(3-hydroxypropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
SMILESO=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1CCCO
InChIInChI=1S/C17H14N2O6/c20-9-1-8-18-16(21)14-7-6-13(10-15(14)17(18)22)25-12-4-2-11(3-5-12)19(23)24/h2-7,10,20H,1,8-9H2
InChIKeyCFKSLSCNQRNFDW-UHFFFAOYSA-N
XLogP2.37
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
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

Amphotalide
CID 71806
2-[4-(Dimethylamino)phenyl]-5-(2-fluoroethoxy)isoindole-1,3-dione
CID 25266310
2-[4-(Dimethylamino)phenyl]-5-(3-fluoropropoxy)isoindole-1,3-dione
CID 44588865
3-[5-(4-nitrophenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]propanoic acid
CID 1359284
5-(4-Nitrophenoxy)-1H-isoindole-1,3(2H)-dione
CID 867501
5-(3-aminophenoxy)-2-(tetrahydrofuran-2-ylmethyl)-1H-isoindole-1,3(2H)-dione
CID 3629261
2-(2-Hydroxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 689734
2-[(4-Methoxyphenyl)methyl]-5-nitroisoindole-1,3-dione
CID 16797324
5-(4-Aminophenoxy)isoindoline-1,3-dione
CID 882627
2-(2-{2-nitro-4-methylphenoxy}ethyl)-1H-isoindole-1,3(2H)-dione
CID 824082
4-{[5-(4-nitrophenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]methyl}benzoic acid
CID 1365399
2-(3-Hydroxypropyl)-5-[2-(3-hydroxypropyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 1803566

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione?
The IUPAC name of 2-(3-hydroxypropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione (CID 2264883) is 2-(3-hydroxypropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-hydroxypropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione?
The canonical SMILES for 2-(3-hydroxypropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione is O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1CCCO.
What is the InChIKey of 2-(3-hydroxypropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione?
The InChIKey is CFKSLSCNQRNFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6/c20-9-1-8-18-16(21)14-7-6-13(10-15(14)17(18)22)25-12-4-2-11(3-5-12)19(23)24/h2-7,10,20H,1,8-9H2.
What are the key properties of 2-(3-hydroxypropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione?
2-(3-hydroxypropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione has a molecular weight of 342.31 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione is sourced from PubChem (CID 2264883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).