3-(1,3-benzodioxol-5-ylamino)-4-chloro-1-phenylpyrrole-2,5-dione

C17H11ClN2O4 — CID 698998

IUPAC3-(1,3-benzodioxol-5-ylamino)-4-chloro-1-phenylpyrrole-2,5-dione
SMILESO=C1C(Cl)=C(Nc2ccc3c(c2)OCO3)C(=O)N1c1ccccc1
InChIInChI=1S/C17H11ClN2O4/c18-14-15(19-10-6-7-12-13(8-10)24-9-23-12)17(22)20(16(14)21)11-4-2-1-3-5-11/h1-8,19H,9H2
InChIKeyONCDZVNRKJIJQM-UHFFFAOYSA-N
MW342.74 g/mol
LogP2.85
Rot. Bonds3

About 3-(1,3-benzodioxol-5-ylamino)-4-chloro-1-phenylpyrrole-2,5-dione

3-(1,3-benzodioxol-5-ylamino)-4-chloro-1-phenylpyrrole-2,5-dione (PubChem CID 698998) has the molecular formula C17H11ClN2O4 and a molecular weight of 342.74 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-4-chloro-1-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-4-chloro-1-phenylpyrrole-2,5-dione
PubChem CID698998
Molecular FormulaC17H11ClN2O4
Molecular Weight342.74 g/mol
Exact Mass342.04
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-4-chloro-1-phenylpyrrole-2,5-dione
SMILESO=C1C(Cl)=C(Nc2ccc3c(c2)OCO3)C(=O)N1c1ccccc1
InChIInChI=1S/C17H11ClN2O4/c18-14-15(19-10-6-7-12-13(8-10)24-9-23-12)17(22)20(16(14)21)11-4-2-1-3-5-11/h1-8,19H,9H2
InChIKeyONCDZVNRKJIJQM-UHFFFAOYSA-N
XLogP2.85
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-phenylpyrrole-2,5-dione
CID 110550191
N-[4-[4-(1,3-benzodioxol-5-ylamino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110563457
3-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione
CID 110561768
3-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560384
3-(1,3-benzodioxol-5-ylamino)-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561275
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574330
3-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550250
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544661
1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione chloride
CID 2781123
3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554981
3-(1,3-benzodioxol-5-ylamino)-1-(2-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567862
3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566661

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-chloro-1-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-chloro-1-phenylpyrrole-2,5-dione (CID 698998) is 3-(1,3-benzodioxol-5-ylamino)-4-chloro-1-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-4-chloro-1-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-4-chloro-1-phenylpyrrole-2,5-dione is O=C1C(Cl)=C(Nc2ccc3c(c2)OCO3)C(=O)N1c1ccccc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-4-chloro-1-phenylpyrrole-2,5-dione?
The InChIKey is ONCDZVNRKJIJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O4/c18-14-15(19-10-6-7-12-13(8-10)24-9-23-12)17(22)20(16(14)21)11-4-2-1-3-5-11/h1-8,19H,9H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-4-chloro-1-phenylpyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-4-chloro-1-phenylpyrrole-2,5-dione has a molecular weight of 342.74 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-4-chloro-1-phenylpyrrole-2,5-dione is sourced from PubChem (CID 698998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).