(3S)-1-(4-iodophenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione

C16H11IN2O4 — CID 98105738

IUPAC(3S)-1-(4-iodophenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H](c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(I)cc1
InChIInChI=1S/C16H11IN2O4/c17-11-3-7-12(8-4-11)18-15(20)9-14(16(18)21)10-1-5-13(6-2-10)19(22)23/h1-8,14H,9H2/t14-/m0/s1
InChIKeyZUKSMNWCQGVMCZ-AWEZNQCLSA-N
MW422.18 g/mol
LogP3.25
Rot. Bonds3

About (3S)-1-(4-iodophenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione

(3S)-1-(4-iodophenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione (PubChem CID 98105738) has the molecular formula C16H11IN2O4 and a molecular weight of 422.18 g/mol. Its IUPAC name is (3S)-1-(4-iodophenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-iodophenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione
PubChem CID98105738
Molecular FormulaC16H11IN2O4
Molecular Weight422.18 g/mol
Exact Mass421.98
IUPAC Name(3S)-1-(4-iodophenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H](c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(I)cc1
InChIInChI=1S/C16H11IN2O4/c17-11-3-7-12(8-4-11)18-15(20)9-14(16(18)21)10-1-5-13(6-2-10)19(22)23/h1-8,14H,9H2/t14-/m0/s1
InChIKeyZUKSMNWCQGVMCZ-AWEZNQCLSA-N
XLogP3.25
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.18
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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

(3S)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 6925332
3-amino-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 3749980
2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]propanedinitrile
CID 98143653
(3R)-1-(4-nitrophenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 7310610
(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
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7279287
1-(4-nitrophenyl)-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2865818
3-ethylsulfonyl-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 132566777

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-iodophenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-iodophenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione (CID 98105738) is (3S)-1-(4-iodophenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-iodophenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-iodophenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione is O=C1C[C@@H](c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(I)cc1.
What is the InChIKey of (3S)-1-(4-iodophenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione?
The InChIKey is ZUKSMNWCQGVMCZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H11IN2O4/c17-11-3-7-12(8-4-11)18-15(20)9-14(16(18)21)10-1-5-13(6-2-10)19(22)23/h1-8,14H,9H2/t14-/m0/s1.
What are the key properties of (3S)-1-(4-iodophenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione?
(3S)-1-(4-iodophenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione has a molecular weight of 422.18 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-iodophenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 98105738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).