3-(4-chlorophenyl)-1-(2-methyl-5-nitrophenyl)pyrrole-2,5-dione

C17H11ClN2O4 — CID 5215502

IUPAC3-(4-chlorophenyl)-1-(2-methyl-5-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccc([N+](=O)[O-])cc1N1C(=O)C=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H11ClN2O4/c1-10-2-7-13(20(23)24)8-15(10)19-16(21)9-14(17(19)22)11-3-5-12(18)6-4-11/h2-9H,1H3
InChIKeyWDAHGQKOUMKFKO-UHFFFAOYSA-N
MW342.74 g/mol
LogP3.51
Rot. Bonds3

About 3-(4-chlorophenyl)-1-(2-methyl-5-nitrophenyl)pyrrole-2,5-dione

3-(4-chlorophenyl)-1-(2-methyl-5-nitrophenyl)pyrrole-2,5-dione (PubChem CID 5215502) has the molecular formula C17H11ClN2O4 and a molecular weight of 342.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(2-methyl-5-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(2-methyl-5-nitrophenyl)pyrrole-2,5-dione
PubChem CID5215502
Molecular FormulaC17H11ClN2O4
Molecular Weight342.74 g/mol
Exact Mass342.04
IUPAC Name3-(4-chlorophenyl)-1-(2-methyl-5-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccc([N+](=O)[O-])cc1N1C(=O)C=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H11ClN2O4/c1-10-2-7-13(20(23)24)8-15(10)19-16(21)9-14(17(19)22)11-3-5-12(18)6-4-11/h2-9H,1H3
InChIKeyWDAHGQKOUMKFKO-UHFFFAOYSA-N
XLogP3.51
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(2-methyl-5-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-(2-methyl-5-nitrophenyl)pyrrole-2,5-dione (CID 5215502) is 3-(4-chlorophenyl)-1-(2-methyl-5-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(2-methyl-5-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-(2-methyl-5-nitrophenyl)pyrrole-2,5-dione is Cc1ccc([N+](=O)[O-])cc1N1C(=O)C=C(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)-1-(2-methyl-5-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is WDAHGQKOUMKFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O4/c1-10-2-7-13(20(23)24)8-15(10)19-16(21)9-14(17(19)22)11-3-5-12(18)6-4-11/h2-9H,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-(2-methyl-5-nitrophenyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-1-(2-methyl-5-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 342.74 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(2-methyl-5-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 5215502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).