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

C16H9Cl2N3O5 — CID 6539487

IUPAC3-(3,5-dichloro-4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C16H9Cl2N3O5/c17-10-5-8(6-11(18)14(10)22)19-13-12(15(23)20-16(13)24)7-2-1-3-9(4-7)21(25)26/h1-6,22H,(H2,19,20,23,24)
InChIKeyQOJSERWVVHZZPL-UHFFFAOYSA-N
MW394.17 g/mol
LogP3.09
Rot. Bonds4

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

3-(3,5-dichloro-4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione (PubChem CID 6539487) has the molecular formula C16H9Cl2N3O5 and a molecular weight of 394.17 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dichloro-4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione
PubChem CID6539487
Molecular FormulaC16H9Cl2N3O5
Molecular Weight394.17 g/mol
Exact Mass392.99
IUPAC Name3-(3,5-dichloro-4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C16H9Cl2N3O5/c17-10-5-8(6-11(18)14(10)22)19-13-12(15(23)20-16(13)24)7-2-1-3-9(4-7)21(25)26/h1-6,22H,(H2,19,20,23,24)
InChIKeyQOJSERWVVHZZPL-UHFFFAOYSA-N
XLogP3.09
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.17
LogP ≤ 53.09
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-(3,5-dichloro-4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dichloro-4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione (CID 6539487) is 3-(3,5-dichloro-4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dichloro-4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dichloro-4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione is O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 3-(3,5-dichloro-4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is QOJSERWVVHZZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N3O5/c17-10-5-8(6-11(18)14(10)22)19-13-12(15(23)20-16(13)24)7-2-1-3-9(4-7)21(25)26/h1-6,22H,(H2,19,20,23,24).
What are the key properties of 3-(3,5-dichloro-4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione?
3-(3,5-dichloro-4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 394.17 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-hydroxyanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 6539487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).