3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

C12H9BrIN3O5 — CID 168559021

IUPAC3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(Br)c(I)c2[N+](=O)[O-])C(=O)N1CCO
InChIInChI=1S/C12H9BrIN3O5/c13-6-1-2-7(11(10(6)14)17(21)22)15-8-5-9(19)16(3-4-18)12(8)20/h1-2,5,15,18H,3-4H2
InChIKeySDPUURSXQAISLV-UHFFFAOYSA-N
MW482.03 g/mol
LogP1.62
Rot. Bonds5

About 3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168559021) has the molecular formula C12H9BrIN3O5 and a molecular weight of 482.03 g/mol. Its IUPAC name is 3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168559021
Molecular FormulaC12H9BrIN3O5
Molecular Weight482.03 g/mol
Exact Mass480.88
IUPAC Name3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(Br)c(I)c2[N+](=O)[O-])C(=O)N1CCO
InChIInChI=1S/C12H9BrIN3O5/c13-6-1-2-7(11(10(6)14)17(21)22)15-8-5-9(19)16(3-4-18)12(8)20/h1-2,5,15,18H,3-4H2
InChIKeySDPUURSXQAISLV-UHFFFAOYSA-N
XLogP1.62
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.03
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(4-bromo-2-iodo-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559117
3-(4-bromo-5-fluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556290
3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556844
3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557540
1-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione
CID 168559490
1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione
CID 168556017
1-(2-hydroxyethyl)-3-(2-methyl-5-nitroanilino)pyrrole-2,5-dione
CID 16647768
3-(2-bromo-3,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557414
3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556575
3-(2,5-dichloro-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559834
3-(4-bromo-3,5-difluoro-2-iodoanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558956
3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557055

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168559021) is 3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2ccc(Br)c(I)c2[N+](=O)[O-])C(=O)N1CCO.
What is the InChIKey of 3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is SDPUURSXQAISLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrIN3O5/c13-6-1-2-7(11(10(6)14)17(21)22)15-8-5-9(19)16(3-4-18)12(8)20/h1-2,5,15,18H,3-4H2.
What are the key properties of 3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 482.03 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168559021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).