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

C16H10ClN3O4 — CID 6539462

IUPAC3-(3-chloroanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(Cl)c1
InChIInChI=1S/C16H10ClN3O4/c17-10-4-2-5-11(8-10)18-14-13(15(21)19-16(14)22)9-3-1-6-12(7-9)20(23)24/h1-8H,(H2,18,19,21,22)
InChIKeyMBHMKMFMXOAEHV-UHFFFAOYSA-N
MW343.73 g/mol
LogP2.73
Rot. Bonds4

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

3-(3-chloroanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione (PubChem CID 6539462) has the molecular formula C16H10ClN3O4 and a molecular weight of 343.73 g/mol. Its IUPAC name is 3-(3-chloroanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloroanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione
PubChem CID6539462
Molecular FormulaC16H10ClN3O4
Molecular Weight343.73 g/mol
Exact Mass343.04
IUPAC Name3-(3-chloroanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(Cl)c1
InChIInChI=1S/C16H10ClN3O4/c17-10-4-2-5-11(8-10)18-14-13(15(21)19-16(14)22)9-3-1-6-12(7-9)20(23)24/h1-8H,(H2,18,19,21,22)
InChIKeyMBHMKMFMXOAEHV-UHFFFAOYSA-N
XLogP2.73
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.73
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloroanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloroanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione (CID 6539462) is 3-(3-chloroanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloroanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloroanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione is O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chloroanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is MBHMKMFMXOAEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O4/c17-10-4-2-5-11(8-10)18-14-13(15(21)19-16(14)22)9-3-1-6-12(7-9)20(23)24/h1-8H,(H2,18,19,21,22).
What are the key properties of 3-(3-chloroanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione?
3-(3-chloroanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 343.73 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 6539462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).