3-bromo-1-(2-nitrophenyl)pyrrole-2,5-dione

C10H5BrN2O4 — CID 163361599

IUPAC3-bromo-1-(2-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C=C(Br)C(=O)N1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H5BrN2O4/c11-6-5-9(14)12(10(6)15)7-3-1-2-4-8(7)13(16)17/h1-5H
InChIKeyRODFYWDMJGZNHU-UHFFFAOYSA-N
MW297.06 g/mol
LogP1.75
Rot. Bonds2

About 3-bromo-1-(2-nitrophenyl)pyrrole-2,5-dione

3-bromo-1-(2-nitrophenyl)pyrrole-2,5-dione (PubChem CID 163361599) has the molecular formula C10H5BrN2O4 and a molecular weight of 297.06 g/mol. Its IUPAC name is 3-bromo-1-(2-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-bromo-1-(2-nitrophenyl)pyrrole-2,5-dione
PubChem CID163361599
Molecular FormulaC10H5BrN2O4
Molecular Weight297.06 g/mol
Exact Mass295.94
IUPAC Name3-bromo-1-(2-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C=C(Br)C(=O)N1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H5BrN2O4/c11-6-5-9(14)12(10(6)15)7-3-1-2-4-8(7)13(16)17/h1-5H
InChIKeyRODFYWDMJGZNHU-UHFFFAOYSA-N
XLogP1.75
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.06
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-1-(4-hydroxy-3-nitrophenyl)pyrrole-2,5-dione
CID 129207331
(1S,2S,6S,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98120088
(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98120090
(3S)-3-amino-1-(2-nitrophenyl)pyrrolidine-2,5-dione
CID 7336293
11-(2-methylphenyl)-5-(2-nitrophenyl)benzo[c][1,5]benzodiazocine-6,12-dione
CID 130450296
4-(2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2844179
(3aS,4S,7R,7aR)-4,7-dimethyl-2-(2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 7127334
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
(1S,2S,6R,7S,8S,10R)-4-(2-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763356
(1S,2S,6S,7R)-4-(2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11880190
(1S,2S,6S,7S)-4-(2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98048120
[(3S)-1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7336292

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-bromo-1-(2-nitrophenyl)pyrrole-2,5-dione (CID 163361599) is 3-bromo-1-(2-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-bromo-1-(2-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-bromo-1-(2-nitrophenyl)pyrrole-2,5-dione is O=C1C=C(Br)C(=O)N1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-1-(2-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is RODFYWDMJGZNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrN2O4/c11-6-5-9(14)12(10(6)15)7-3-1-2-4-8(7)13(16)17/h1-5H.
What are the key properties of 3-bromo-1-(2-nitrophenyl)pyrrole-2,5-dione?
3-bromo-1-(2-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 297.06 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 163361599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).