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

C16H8ClFN2O4 — CID 110580703

IUPAC3-chloro-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1F
InChIInChI=1S/C16H8ClFN2O4/c17-14-13(9-5-7-10(8-6-9)20(23)24)15(21)19(16(14)22)12-4-2-1-3-11(12)18/h1-8H
InChIKeyDKGQECFMOPAXQS-UHFFFAOYSA-N
MW346.70 g/mol
LogP3.26
Rot. Bonds3

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

3-chloro-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110580703) has the molecular formula C16H8ClFN2O4 and a molecular weight of 346.70 g/mol. Its IUPAC name is 3-chloro-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110580703
Molecular FormulaC16H8ClFN2O4
Molecular Weight346.70 g/mol
Exact Mass346.02
IUPAC Name3-chloro-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1F
InChIInChI=1S/C16H8ClFN2O4/c17-14-13(9-5-7-10(8-6-9)20(23)24)15(21)19(16(14)22)12-4-2-1-3-11(12)18/h1-8H
InChIKeyDKGQECFMOPAXQS-UHFFFAOYSA-N
XLogP3.26
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 53.26
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

3-chloro-1-(2-ethoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580699
3-chloro-1-(3-chloro-4-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580715
1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542111
1-(2-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542097
1-(2-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585528
1-(4-bromophenyl)-3-chloro-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580735
3-(4-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585532
3-(2-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585525
3-anilino-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585829
3-chloro-4-(4-fluorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110580877
3-chloro-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580675
3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585822

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110580703) is 3-chloro-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is O=C1C(Cl)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1F.
What is the InChIKey of 3-chloro-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is DKGQECFMOPAXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClFN2O4/c17-14-13(9-5-7-10(8-6-9)20(23)24)15(21)19(16(14)22)12-4-2-1-3-11(12)18/h1-8H.
What are the key properties of 3-chloro-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-chloro-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 346.70 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110580703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).