[2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

C23H24N2O7 — CID 3683596

IUPAC[2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H24N2O7/c26-18(23-9-13-6-14(10-23)8-15(7-13)11-23)12-32-19(27)4-5-24-21(28)16-2-1-3-17(25(30)31)20(16)22(24)29/h1-3,13-15H,4-12H2
InChIKeyDFAQOMRGYOUXHB-UHFFFAOYSA-N
MW440.45 g/mol
LogP2.91
Rot. Bonds7

About [2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

[2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 3683596) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID3683596
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H24N2O7/c26-18(23-9-13-6-14(10-23)8-15(7-13)11-23)12-32-19(27)4-5-24-21(28)16-2-1-3-17(25(30)31)20(16)22(24)29/h1-3,13-15H,4-12H2
InChIKeyDFAQOMRGYOUXHB-UHFFFAOYSA-N
XLogP2.91
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 5020706
(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3882456
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3551788
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2522290
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3990242
[2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2522508
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 41071299
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2447855
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
(4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 19173417
[2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7788782
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2380336

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (CID 3683596) is [2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is DFAQOMRGYOUXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7/c26-18(23-9-13-6-14(10-23)8-15(7-13)11-23)12-32-19(27)4-5-24-21(28)16-2-1-3-17(25(30)31)20(16)22(24)29/h1-3,13-15H,4-12H2.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
[2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 440.45 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 3683596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).