2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]propanedinitrile

C23H14N6O8 — CID 98143653

IUPAC2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]propanedinitrile
SMILESN#CC(C#N)([C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C23H14N6O8/c24-11-23(12-25,17-9-19(30)26(21(17)32)13-1-5-15(6-2-13)28(34)35)18-10-20(31)27(22(18)33)14-3-7-16(8-4-14)29(36)37/h1-8,17-18H,9-10H2/t17-,18+
InChIKeySEUSGXXKUFZBGY-HDICACEKSA-N
MW502.40 g/mol
LogP2.00
Rot. Bonds6

About 2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]propanedinitrile

2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]propanedinitrile (PubChem CID 98143653) has the molecular formula C23H14N6O8 and a molecular weight of 502.40 g/mol. Its IUPAC name is 2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]propanedinitrile.

Molecular Properties

Compound Name2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]propanedinitrile
PubChem CID98143653
Molecular FormulaC23H14N6O8
Molecular Weight502.40 g/mol
Exact Mass502.09
IUPAC Name2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]propanedinitrile
SMILESN#CC(C#N)([C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C23H14N6O8/c24-11-23(12-25,17-9-19(30)26(21(17)32)13-1-5-15(6-2-13)28(34)35)18-10-20(31)27(22(18)33)14-3-7-16(8-4-14)29(36)37/h1-8,17-18H,9-10H2/t17-,18+
InChIKeySEUSGXXKUFZBGY-HDICACEKSA-N
XLogP2.00
TPSA208.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

3-amino-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 3749980
ethyl (2S)-2-cyano-2-(4-methylphenyl)-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]acetate
CID 139260181
(3R)-1-(4-nitrophenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 7310610
(3S)-1-(4-iodophenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 98105738
(3S)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7065781
(3R)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7065779
3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 43827047
(3S)-3-(N-methylanilino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7394441
(3R)-3-(4-chlorophenyl)sulfanyl-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7104101
(3S)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 6925332
1-(4-nitrophenyl)-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2865818
3-(4-nitroanilino)-1-phenylpyrrolidine-2,5-dione
CID 19163761

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]propanedinitrile?
The IUPAC name of 2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]propanedinitrile (CID 98143653) is 2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]propanedinitrile.
What is the SMILES notation for 2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]propanedinitrile?
The canonical SMILES for 2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]propanedinitrile is N#CC(C#N)([C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]propanedinitrile?
The InChIKey is SEUSGXXKUFZBGY-HDICACEKSA-N. The full InChI is InChI=1S/C23H14N6O8/c24-11-23(12-25,17-9-19(30)26(21(17)32)13-1-5-15(6-2-13)28(34)35)18-10-20(31)27(22(18)33)14-3-7-16(8-4-14)29(36)37/h1-8,17-18H,9-10H2/t17-,18+.
What are the key properties of 2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]propanedinitrile?
2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]propanedinitrile has a molecular weight of 502.40 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]propanedinitrile is sourced from PubChem (CID 98143653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).