2-(2,4-dinitrophenoxy)-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide

C21H18N4O9 — CID 17359039

IUPAC2-(2,4-dinitrophenoxy)-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C21H18N4O9/c26-19(11-34-18-6-4-13(24(29)30)9-17(18)25(31)32)22-12-3-5-15-16(8-12)21(28)23(20(15)27)10-14-2-1-7-33-14/h3-6,8-9,14H,1-2,7,10-11H2,(H,22,26)
InChIKeyVJQARKQLFOJHCE-UHFFFAOYSA-N
MW470.39 g/mol
LogP2.30
Rot. Bonds8

About 2-(2,4-dinitrophenoxy)-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide

2-(2,4-dinitrophenoxy)-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide (PubChem CID 17359039) has the molecular formula C21H18N4O9 and a molecular weight of 470.39 g/mol. Its IUPAC name is 2-(2,4-dinitrophenoxy)-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide.

Molecular Properties

Compound Name2-(2,4-dinitrophenoxy)-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide
PubChem CID17359039
Molecular FormulaC21H18N4O9
Molecular Weight470.39 g/mol
Exact Mass470.11
IUPAC Name2-(2,4-dinitrophenoxy)-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C21H18N4O9/c26-19(11-34-18-6-4-13(24(29)30)9-17(18)25(31)32)22-12-3-5-15-16(8-12)21(28)23(20(15)27)10-14-2-1-7-33-14/h3-6,8-9,14H,1-2,7,10-11H2,(H,22,26)
InChIKeyVJQARKQLFOJHCE-UHFFFAOYSA-N
XLogP2.30
TPSA171.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-phenoxyacetamide
CID 2936153
2-chloro-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-5-nitrobenzamide
CID 17362239
2-(3,4-dimethylphenoxy)-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide
CID 17362276
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-nitrobenzamide
CID 17362198
2-(4-chloro-2-methylphenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide
CID 17362492
3-chloro-N-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]propanamide
CID 40869687
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-naphthalen-1-yloxyacetamide
CID 17362007
(2R)-N-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]oxolane-2-carboxamide
CID 9324664
2-(2,4-dichlorophenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide
CID 17362023
N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 17362103
3-cyclohexyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]propanamide
CID 17362217

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenoxy)-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide?
The IUPAC name of 2-(2,4-dinitrophenoxy)-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide (CID 17359039) is 2-(2,4-dinitrophenoxy)-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide.
What is the SMILES notation for 2-(2,4-dinitrophenoxy)-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide?
The canonical SMILES for 2-(2,4-dinitrophenoxy)-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide is O=C(COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O.
What is the InChIKey of 2-(2,4-dinitrophenoxy)-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide?
The InChIKey is VJQARKQLFOJHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O9/c26-19(11-34-18-6-4-13(24(29)30)9-17(18)25(31)32)22-12-3-5-15-16(8-12)21(28)23(20(15)27)10-14-2-1-7-33-14/h3-6,8-9,14H,1-2,7,10-11H2,(H,22,26).
What are the key properties of 2-(2,4-dinitrophenoxy)-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide?
2-(2,4-dinitrophenoxy)-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide has a molecular weight of 470.39 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenoxy)-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide is sourced from PubChem (CID 17359039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).