3-anilino-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione

C22H16N4O4 — CID 110585085

IUPAC3-anilino-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C(Nc2ccccc2)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccncc1
InChIInChI=1S/C22H16N4O4/c27-21-19(16-6-8-18(9-7-16)26(29)30)20(24-17-4-2-1-3-5-17)22(28)25(21)14-15-10-12-23-13-11-15/h1-13,24H,14H2
InChIKeyDLEDQAQJNFVCDM-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.38
Rot. Bonds6

About 3-anilino-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione

3-anilino-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (PubChem CID 110585085) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is 3-anilino-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-anilino-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
PubChem CID110585085
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name3-anilino-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C(Nc2ccccc2)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccncc1
InChIInChI=1S/C22H16N4O4/c27-21-19(16-6-8-18(9-7-16)26(29)30)20(24-17-4-2-1-3-5-17)22(28)25(21)14-15-10-12-23-13-11-15/h1-13,24H,14H2
InChIKeyDLEDQAQJNFVCDM-UHFFFAOYSA-N
XLogP3.38
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-nitrophenyl)-4-(3-propoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110585065
3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110585136
3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110586188
3-[4-(dimethylamino)anilino]-4-phenyl-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110594431
3-(4-ethoxyanilino)-4-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110585061
3-anilino-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586425
3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110541199
3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110541189
3-anilino-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110585459
3-(3,4-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585301
3-anilino-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585829
3-anilino-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110599440

Frequently Asked Questions

What is the IUPAC name of 3-anilino-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-anilino-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (CID 110585085) is 3-anilino-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-anilino-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-anilino-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is O=C1C(Nc2ccccc2)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccncc1.
What is the InChIKey of 3-anilino-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The InChIKey is DLEDQAQJNFVCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c27-21-19(16-6-8-18(9-7-16)26(29)30)20(24-17-4-2-1-3-5-17)22(28)25(21)14-15-10-12-23-13-11-15/h1-13,24H,14H2.
What are the key properties of 3-anilino-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
3-anilino-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione has a molecular weight of 400.39 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).