(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

C20H13N3O8 — CID 3882456

IUPAC(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H13N3O8/c24-15(31-10-22-17(25)11-4-1-2-5-12(11)18(22)26)8-9-21-19(27)13-6-3-7-14(23(29)30)16(13)20(21)28/h1-7H,8-10H2
InChIKeyDCSUKAILIVICEQ-UHFFFAOYSA-N
MW423.34 g/mol
LogP1.38
Rot. Bonds6

About (1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 3882456) has the molecular formula C20H13N3O8 and a molecular weight of 423.34 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID3882456
Molecular FormulaC20H13N3O8
Molecular Weight423.34 g/mol
Exact Mass423.07
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H13N3O8/c24-15(31-10-22-17(25)11-4-1-2-5-12(11)18(22)26)8-9-21-19(27)13-6-3-7-14(23(29)30)16(13)20(21)28/h1-7H,8-10H2
InChIKeyDCSUKAILIVICEQ-UHFFFAOYSA-N
XLogP1.38
TPSA144.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-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-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2522508
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
methyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]benzoate
CID 3996289
2-(2,4-dichlorophenoxy)ethyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 5241114
[2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3683596
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3990242
(4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 19173417
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 5020706

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (CID 3882456) is (1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is DCSUKAILIVICEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O8/c24-15(31-10-22-17(25)11-4-1-2-5-12(11)18(22)26)8-9-21-19(27)13-6-3-7-14(23(29)30)16(13)20(21)28/h1-7H,8-10H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 423.34 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 3882456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).