1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione

C21H27N3O4 — CID 110541738

IUPAC1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCCCC2)C1=O
InChIInChI=1S/C21H27N3O4/c1-2-3-4-8-15-23-20(25)18(16-9-11-17(12-10-16)24(27)28)19(21(23)26)22-13-6-5-7-14-22/h9-12H,2-8,13-15H2,1H3
InChIKeyFZMYYEPHAPDSBA-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.74
Rot. Bonds8

About 1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione

1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione (PubChem CID 110541738) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
PubChem CID110541738
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCCCC2)C1=O
InChIInChI=1S/C21H27N3O4/c1-2-3-4-8-15-23-20(25)18(16-9-11-17(12-10-16)24(27)28)19(21(23)26)22-13-6-5-7-14-22/h9-12H,2-8,13-15H2,1H3
InChIKeyFZMYYEPHAPDSBA-UHFFFAOYSA-N
XLogP3.74
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541739
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-octylpyrrole-2,5-dione
CID 110541900
1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110572931
1-decyl-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110544258
3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
CID 110541237
3-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110541603
1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556756
3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541886
3-(4-fluorophenyl)-1-hexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544231
1-decyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544266
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541866

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione?
The IUPAC name of 1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione (CID 110541738) is 1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione?
The canonical SMILES for 1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione is CCCCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCCCC2)C1=O.
What is the InChIKey of 1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione?
The InChIKey is FZMYYEPHAPDSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-2-3-4-8-15-23-20(25)18(16-9-11-17(12-10-16)24(27)28)19(21(23)26)22-13-6-5-7-14-22/h9-12H,2-8,13-15H2,1H3.
What are the key properties of 1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione?
1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione has a molecular weight of 385.46 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 110541738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).