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

C19H17N3O4 — CID 110585136

IUPAC3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(Nc2ccccc2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C19H17N3O4/c1-2-12-21-18(23)16(13-8-10-15(11-9-13)22(25)26)17(19(21)24)20-14-6-4-3-5-7-14/h3-11,20H,2,12H2,1H3
InChIKeyPNOOUDRVDVMLDP-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.20
Rot. Bonds6

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

3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione (PubChem CID 110585136) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
PubChem CID110585136
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(Nc2ccccc2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C19H17N3O4/c1-2-12-21-18(23)16(13-8-10-15(11-9-13)22(25)26)17(19(21)24)20-14-6-4-3-5-7-14/h3-11,20H,2,12H2,1H3
InChIKeyPNOOUDRVDVMLDP-UHFFFAOYSA-N
XLogP3.20
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110585117
3-anilino-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110585085
3-anilino-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110585459
3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110584978
3-chloro-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110580664
3-[4-(dimethylamino)anilino]-4-phenyl-1-propylpyrrole-2,5-dione
CID 110594486
1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585382
3-(3-ethoxyanilino)-1-ethyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585142
3-(4-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110585230
3-(3-chloro-2-methylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110584974
3-(3-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110585232
3-(4-methoxyanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110585238

Frequently Asked Questions

What is the IUPAC name of 3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione?
The IUPAC name of 3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione (CID 110585136) is 3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione.
What is the SMILES notation for 3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione?
The canonical SMILES for 3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione is CCCN1C(=O)C(Nc2ccccc2)=C(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione?
The InChIKey is PNOOUDRVDVMLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-2-12-21-18(23)16(13-8-10-15(11-9-13)22(25)26)17(19(21)24)20-14-6-4-3-5-7-14/h3-11,20H,2,12H2,1H3.
What are the key properties of 3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione?
3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione has a molecular weight of 351.36 g/mol, XLogP of 3.20, 6 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-propylpyrrole-2,5-dione is sourced from PubChem (CID 110585136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).