3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(4-nitrophenyl)pyrrole-2,5-dione

C23H21N3O6 — CID 110541506

IUPAC3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(Nc2ccc3c(c2)OCO3)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1C1CCCCC1
InChIInChI=1S/C23H21N3O6/c27-22-20(14-6-9-17(10-7-14)26(29)30)21(23(28)25(22)16-4-2-1-3-5-16)24-15-8-11-18-19(12-15)32-13-31-18/h6-12,16,24H,1-5,13H2
InChIKeyHWJDXXJIVWBHJV-UHFFFAOYSA-N
MW435.44 g/mol
LogP3.85
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(4-nitrophenyl)pyrrole-2,5-dione

3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110541506) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110541506
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(Nc2ccc3c(c2)OCO3)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1C1CCCCC1
InChIInChI=1S/C23H21N3O6/c27-22-20(14-6-9-17(10-7-14)26(29)30)21(23(28)25(22)16-4-2-1-3-5-16)24-15-8-11-18-19(12-15)32-13-31-18/h6-12,16,24H,1-5,13H2
InChIKeyHWJDXXJIVWBHJV-UHFFFAOYSA-N
XLogP3.85
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione
CID 110564292
3-(1,3-benzodioxol-5-ylamino)-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110541798
3-(1,3-benzodioxol-5-ylamino)-1-cyclooctyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553226
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574330
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544661
1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541549
1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541523
1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110541560
3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572453
N-[4-[4-(1,3-benzodioxol-5-ylamino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110563457
(3R)-3-(1,3-benzodioxol-5-ylamino)-1-cyclohexylpyrrolidine-2,5-dione
CID 7456103
1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541519

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110541506) is 3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(4-nitrophenyl)pyrrole-2,5-dione is O=C1C(Nc2ccc3c(c2)OCO3)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1C1CCCCC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is HWJDXXJIVWBHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6/c27-22-20(14-6-9-17(10-7-14)26(29)30)21(23(28)25(22)16-4-2-1-3-5-16)24-15-8-11-18-19(12-15)32-13-31-18/h6-12,16,24H,1-5,13H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 435.44 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-1-cyclohexyl-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).