2-[2-(3,5-dimethylphenoxy)ethyl]-4-nitroisoindole-1,3-dione

C18H16N2O5 — CID 18171186

IUPAC2-[2-(3,5-dimethylphenoxy)ethyl]-4-nitroisoindole-1,3-dione
SMILESCc1cc(C)cc(OCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C18H16N2O5/c1-11-8-12(2)10-13(9-11)25-7-6-19-17(21)14-4-3-5-15(20(23)24)16(14)18(19)22/h3-5,8-10H,6-7H2,1-2H3
InChIKeyMPLUOMGZUAVUIJ-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.89
Rot. Bonds5

About 2-[2-(3,5-dimethylphenoxy)ethyl]-4-nitroisoindole-1,3-dione

2-[2-(3,5-dimethylphenoxy)ethyl]-4-nitroisoindole-1,3-dione (PubChem CID 18171186) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylphenoxy)ethyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3,5-dimethylphenoxy)ethyl]-4-nitroisoindole-1,3-dione
PubChem CID18171186
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name2-[2-(3,5-dimethylphenoxy)ethyl]-4-nitroisoindole-1,3-dione
SMILESCc1cc(C)cc(OCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C18H16N2O5/c1-11-8-12(2)10-13(9-11)25-7-6-19-17(21)14-4-3-5-15(20(23)24)16(14)18(19)22/h3-5,8-10H,6-7H2,1-2H3
InChIKeyMPLUOMGZUAVUIJ-UHFFFAOYSA-N
XLogP2.89
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(4-fluorophenoxy)ethyl]-4-nitroisoindole-1,3-dione
CID 7233405
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
2-(4-ethoxyphenoxy)ethyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3318330
(4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 1180207
N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 27173719
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
(4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 19184367
formic acid;2-[(3-methylphenyl)methyl]-4-nitroisoindole-1,3-dione
CID 178053147
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
4-nitro-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione
CID 25408450
(2-tert-butyl-4-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 19184345
N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1115318

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylphenoxy)ethyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-(3,5-dimethylphenoxy)ethyl]-4-nitroisoindole-1,3-dione (CID 18171186) is 2-[2-(3,5-dimethylphenoxy)ethyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3,5-dimethylphenoxy)ethyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(3,5-dimethylphenoxy)ethyl]-4-nitroisoindole-1,3-dione is Cc1cc(C)cc(OCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1.
What is the InChIKey of 2-[2-(3,5-dimethylphenoxy)ethyl]-4-nitroisoindole-1,3-dione?
The InChIKey is MPLUOMGZUAVUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-11-8-12(2)10-13(9-11)25-7-6-19-17(21)14-4-3-5-15(20(23)24)16(14)18(19)22/h3-5,8-10H,6-7H2,1-2H3.
What are the key properties of 2-[2-(3,5-dimethylphenoxy)ethyl]-4-nitroisoindole-1,3-dione?
2-[2-(3,5-dimethylphenoxy)ethyl]-4-nitroisoindole-1,3-dione has a molecular weight of 340.34 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylphenoxy)ethyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 18171186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).