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

C18H13ClN2O5 — CID 110580699

IUPAC3-chloro-1-(2-ethoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(Cl)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C18H13ClN2O5/c1-2-26-14-6-4-3-5-13(14)20-17(22)15(16(19)18(20)23)11-7-9-12(10-8-11)21(24)25/h3-10H,2H2,1H3
InChIKeyVYHLQNOGFVXFBD-UHFFFAOYSA-N
MW372.76 g/mol
LogP3.52
Rot. Bonds5

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

3-chloro-1-(2-ethoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110580699) has the molecular formula C18H13ClN2O5 and a molecular weight of 372.76 g/mol. Its IUPAC name is 3-chloro-1-(2-ethoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(2-ethoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110580699
Molecular FormulaC18H13ClN2O5
Molecular Weight372.76 g/mol
Exact Mass372.05
IUPAC Name3-chloro-1-(2-ethoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(Cl)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C18H13ClN2O5/c1-2-26-14-6-4-3-5-13(14)20-17(22)15(16(19)18(20)23)11-7-9-12(10-8-11)21(24)25/h3-10H,2H2,1H3
InChIKeyVYHLQNOGFVXFBD-UHFFFAOYSA-N
XLogP3.52
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 53.52
H-Bond Donors ≤ 50
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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Related Compounds

1-(2-ethoxyphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542076
1-(2-ethoxyphenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542064
3-chloro-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580703
3-chloro-4-(4-ethoxyphenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110581130
1-(2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542065
3-(2-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585525
3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110542530
(5Z)-3-(2-ethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837533
3-(4-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585532
3-chloro-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110580664
3-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542587
1-(4-bromophenyl)-3-chloro-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580735

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2-ethoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(2-ethoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110580699) is 3-chloro-1-(2-ethoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(2-ethoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(2-ethoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is CCOc1ccccc1N1C(=O)C(Cl)=C(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 3-chloro-1-(2-ethoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is VYHLQNOGFVXFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O5/c1-2-26-14-6-4-3-5-13(14)20-17(22)15(16(19)18(20)23)11-7-9-12(10-8-11)21(24)25/h3-10H,2H2,1H3.
What are the key properties of 3-chloro-1-(2-ethoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-chloro-1-(2-ethoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 372.76 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-ethoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110580699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).