3-(4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione

C16H11N3O5 — CID 6539474

IUPAC3-(4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(O)cc1
InChIInChI=1S/C16H11N3O5/c20-12-6-4-10(5-7-12)17-14-13(15(21)18-16(14)22)9-2-1-3-11(8-9)19(23)24/h1-8,20H,(H2,17,18,21,22)
InChIKeyBUVDAZCGAKIEOI-UHFFFAOYSA-N
MW325.28 g/mol
LogP1.78
Rot. Bonds4

About 3-(4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione

3-(4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione (PubChem CID 6539474) has the molecular formula C16H11N3O5 and a molecular weight of 325.28 g/mol. Its IUPAC name is 3-(4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione
PubChem CID6539474
Molecular FormulaC16H11N3O5
Molecular Weight325.28 g/mol
Exact Mass325.07
IUPAC Name3-(4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(O)cc1
InChIInChI=1S/C16H11N3O5/c20-12-6-4-10(5-7-12)17-14-13(15(21)18-16(14)22)9-2-1-3-11(8-9)19(23)24/h1-8,20H,(H2,17,18,21,22)
InChIKeyBUVDAZCGAKIEOI-UHFFFAOYSA-N
XLogP1.78
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione (CID 6539474) is 3-(4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione is O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(O)cc1.
What is the InChIKey of 3-(4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is BUVDAZCGAKIEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5/c20-12-6-4-10(5-7-12)17-14-13(15(21)18-16(14)22)9-2-1-3-11(8-9)19(23)24/h1-8,20H,(H2,17,18,21,22).
What are the key properties of 3-(4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione?
3-(4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 325.28 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 6539474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).