2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione

C17H13ClN2O5 — CID 16569429

IUPAC2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCCOc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O5/c18-11-2-5-13(6-3-11)25-9-1-8-19-16(21)14-7-4-12(20(23)24)10-15(14)17(19)22/h2-7,10H,1,8-9H2
InChIKeyITAFORNSWPWQEI-UHFFFAOYSA-N
MW360.75 g/mol
LogP3.31
Rot. Bonds6

About 2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione

2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione (PubChem CID 16569429) has the molecular formula C17H13ClN2O5 and a molecular weight of 360.75 g/mol. Its IUPAC name is 2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione
PubChem CID16569429
Molecular FormulaC17H13ClN2O5
Molecular Weight360.75 g/mol
Exact Mass360.05
IUPAC Name2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCCOc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O5/c18-11-2-5-13(6-3-11)25-9-1-8-19-16(21)14-7-4-12(20(23)24)10-15(14)17(19)22/h2-7,10H,1,8-9H2
InChIKeyITAFORNSWPWQEI-UHFFFAOYSA-N
XLogP3.31
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 53.31
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

2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione
CID 52634717
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
N-(4-chlorophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 17297181
2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796898
sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940938
potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate
CID 2264146
3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal
CID 63040575

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione (CID 16569429) is 2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCCOc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione?
The InChIKey is ITAFORNSWPWQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O5/c18-11-2-5-13(6-3-11)25-9-1-8-19-16(21)14-7-4-12(20(23)24)10-15(14)17(19)22/h2-7,10H,1,8-9H2.
What are the key properties of 2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione?
2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione has a molecular weight of 360.75 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 16569429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).