3-(4-anilinophenyl)-4-bromopyrrole-2,5-dione

C16H11BrN2O2 — CID 57176195

IUPAC3-(4-anilinophenyl)-4-bromopyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccc(Nc3ccccc3)cc2)=C1Br
InChIInChI=1S/C16H11BrN2O2/c17-14-13(15(20)19-16(14)21)10-6-8-12(9-7-10)18-11-4-2-1-3-5-11/h1-9,18H,(H,19,20,21)
InChIKeyNAOFNNQTUGKICH-UHFFFAOYSA-N
MW343.18 g/mol
LogP3.19
Rot. Bonds3

About 3-(4-anilinophenyl)-4-bromopyrrole-2,5-dione

3-(4-anilinophenyl)-4-bromopyrrole-2,5-dione (PubChem CID 57176195) has the molecular formula C16H11BrN2O2 and a molecular weight of 343.18 g/mol. Its IUPAC name is 3-(4-anilinophenyl)-4-bromopyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-anilinophenyl)-4-bromopyrrole-2,5-dione
PubChem CID57176195
Molecular FormulaC16H11BrN2O2
Molecular Weight343.18 g/mol
Exact Mass342.00
IUPAC Name3-(4-anilinophenyl)-4-bromopyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccc(Nc3ccccc3)cc2)=C1Br
InChIInChI=1S/C16H11BrN2O2/c17-14-13(15(20)19-16(14)21)10-6-8-12(9-7-10)18-11-4-2-1-3-5-11/h1-9,18H,(H,19,20,21)
InChIKeyNAOFNNQTUGKICH-UHFFFAOYSA-N
XLogP3.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-anilinophenyl)-4-bromopyrrole-2,5-dione?
The IUPAC name of 3-(4-anilinophenyl)-4-bromopyrrole-2,5-dione (CID 57176195) is 3-(4-anilinophenyl)-4-bromopyrrole-2,5-dione.
What is the SMILES notation for 3-(4-anilinophenyl)-4-bromopyrrole-2,5-dione?
The canonical SMILES for 3-(4-anilinophenyl)-4-bromopyrrole-2,5-dione is O=C1NC(=O)C(c2ccc(Nc3ccccc3)cc2)=C1Br.
What is the InChIKey of 3-(4-anilinophenyl)-4-bromopyrrole-2,5-dione?
The InChIKey is NAOFNNQTUGKICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O2/c17-14-13(15(20)19-16(14)21)10-6-8-12(9-7-10)18-11-4-2-1-3-5-11/h1-9,18H,(H,19,20,21).
What are the key properties of 3-(4-anilinophenyl)-4-bromopyrrole-2,5-dione?
3-(4-anilinophenyl)-4-bromopyrrole-2,5-dione has a molecular weight of 343.18 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-anilinophenyl)-4-bromopyrrole-2,5-dione is sourced from PubChem (CID 57176195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).