3-chloro-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione

C17H10ClFN2O4 — CID 110580675

IUPAC3-chloro-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C17H10ClFN2O4/c18-15-14(11-3-7-13(8-4-11)21(24)25)16(22)20(17(15)23)9-10-1-5-12(19)6-2-10/h1-8H,9H2
InChIKeyHVXRRUQUHDZHQM-UHFFFAOYSA-N
MW360.73 g/mol
LogP3.25
Rot. Bonds4

About 3-chloro-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione

3-chloro-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110580675) has the molecular formula C17H10ClFN2O4 and a molecular weight of 360.73 g/mol. Its IUPAC name is 3-chloro-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110580675
Molecular FormulaC17H10ClFN2O4
Molecular Weight360.73 g/mol
Exact Mass360.03
IUPAC Name3-chloro-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C17H10ClFN2O4/c18-15-14(11-3-7-13(8-4-11)21(24)25)16(22)20(17(15)23)9-10-1-5-12(19)6-2-10/h1-8H,9H2
InChIKeyHVXRRUQUHDZHQM-UHFFFAOYSA-N
XLogP3.25
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.73
LogP ≤ 53.25
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

1-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110541650
3-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585297
3-chloro-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110580664
3-(3,4-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585301
3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541634
3-chloro-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110584186
3-chloro-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580703
3-chloro-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580687
1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540904
3-[2-hydroxyethyl(methyl)amino]-1-[(4-methylphenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541023
3-chloro-1-(3-chloro-4-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580715
1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110540970

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110580675) is 3-chloro-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione is O=C1C(Cl)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 3-chloro-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is HVXRRUQUHDZHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2O4/c18-15-14(11-3-7-13(8-4-11)21(24)25)16(22)20(17(15)23)9-10-1-5-12(19)6-2-10/h1-8H,9H2.
What are the key properties of 3-chloro-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-chloro-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 360.73 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110580675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).