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

C16H7Cl2FN2O4 — CID 110580715

IUPAC3-chloro-1-(3-chloro-4-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H7Cl2FN2O4/c17-11-7-10(5-6-12(11)19)20-15(22)13(14(18)16(20)23)8-1-3-9(4-2-8)21(24)25/h1-7H
InChIKeyQCQMQQDNJJSZCF-UHFFFAOYSA-N
MW381.15 g/mol
LogP3.91
Rot. Bonds3

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

3-chloro-1-(3-chloro-4-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110580715) has the molecular formula C16H7Cl2FN2O4 and a molecular weight of 381.15 g/mol. Its IUPAC name is 3-chloro-1-(3-chloro-4-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(3-chloro-4-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110580715
Molecular FormulaC16H7Cl2FN2O4
Molecular Weight381.15 g/mol
Exact Mass379.98
IUPAC Name3-chloro-1-(3-chloro-4-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H7Cl2FN2O4/c17-11-7-10(5-6-12(11)19)20-15(22)13(14(18)16(20)23)8-1-3-9(4-2-8)21(24)25/h1-7H
InChIKeyQCQMQQDNJJSZCF-UHFFFAOYSA-N
XLogP3.91
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.15
LogP ≤ 53.91
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-bromophenyl)-3-chloro-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580735
1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542313
3-chloro-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580703
3-chloro-1-(3-chloro-4-fluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110582166
3,4-dichloro-1-(3-chloro-4-fluorophenyl)pyrrole-2,5-dione
CID 725181
3-chloro-1-(3,4-difluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584277
3,4-dichloro-1-(4-nitrophenyl)pyrrole-2,5-dione
CID 7109767
1-(3,4-difluorophenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542789
3-chloro-1-(3,4-dichlorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584245
3-chloro-4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110584110
1-(3-chlorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585646
1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585781

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-chloro-4-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(3-chloro-4-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110580715) is 3-chloro-1-(3-chloro-4-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(3-chloro-4-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(3-chloro-4-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is O=C1C(Cl)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-1-(3-chloro-4-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is QCQMQQDNJJSZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Cl2FN2O4/c17-11-7-10(5-6-12(11)19)20-15(22)13(14(18)16(20)23)8-1-3-9(4-2-8)21(24)25/h1-7H.
What are the key properties of 3-chloro-1-(3-chloro-4-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-chloro-1-(3-chloro-4-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 381.15 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-chloro-4-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110580715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).