3-anilino-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione

C19H17N3O4 — CID 110585459

IUPAC3-anilino-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
SMILESCC(C)N1C(=O)C(Nc2ccccc2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C19H17N3O4/c1-12(2)21-18(23)16(13-8-10-15(11-9-13)22(25)26)17(19(21)24)20-14-6-4-3-5-7-14/h3-12,20H,1-2H3
InChIKeyPEEXPXUGZCLKCH-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.20
Rot. Bonds5

About 3-anilino-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione

3-anilino-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione (PubChem CID 110585459) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-anilino-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-anilino-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
PubChem CID110585459
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name3-anilino-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
SMILESCC(C)N1C(=O)C(Nc2ccccc2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C19H17N3O4/c1-12(2)21-18(23)16(13-8-10-15(11-9-13)22(25)26)17(19(21)24)20-14-6-4-3-5-7-14/h3-12,20H,1-2H3
InChIKeyPEEXPXUGZCLKCH-UHFFFAOYSA-N
XLogP3.20
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
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

3-anilino-4-phenyl-1-propan-2-ylpyrrole-2,5-dione
CID 110594986
3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110585136
3-(N-methylanilino)-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110541949
3-(3,5-dimethylanilino)-4-phenyl-1-propan-2-ylpyrrole-2,5-dione
CID 110594972
3-anilino-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585829
3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione
CID 110585627
3-anilino-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110585085
3-(4-nitrophenyl)-1-propan-2-yl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110541926
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110586633
3-(3-fluoroanilino)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585337
3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110541948
3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-propan-2-ylpyrrole-2,5-dione
CID 110599618

Frequently Asked Questions

What is the IUPAC name of 3-anilino-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-anilino-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione (CID 110585459) is 3-anilino-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-anilino-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-anilino-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione is CC(C)N1C(=O)C(Nc2ccccc2)=C(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 3-anilino-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione?
The InChIKey is PEEXPXUGZCLKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-12(2)21-18(23)16(13-8-10-15(11-9-13)22(25)26)17(19(21)24)20-14-6-4-3-5-7-14/h3-12,20H,1-2H3.
What are the key properties of 3-anilino-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione?
3-anilino-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione has a molecular weight of 351.36 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110585459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).