1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione chloride

C22H15Cl2N3O4 — CID 2781123

IUPAC1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione chloride
SMILESO=C1C(Nc2ccc(Cl)cc2)=C([n+]2ccccc2)C(=O)N1c1ccc2c(c1)OCO2.[Cl-]
InChIInChI=1S/C22H14ClN3O4.ClH/c23-14-4-6-15(7-5-14)24-19-20(25-10-2-1-3-11-25)22(28)26(21(19)27)16-8-9-17-18(12-16)30-13-29-17;/h1-12H,13H2;1H
InChIKeyJEWSJIBTMAJLOD-UHFFFAOYSA-N
MW456.29 g/mol
LogP0.21
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione chloride

1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione chloride (PubChem CID 2781123) has the molecular formula C22H15Cl2N3O4 and a molecular weight of 456.29 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione chloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione chloride
PubChem CID2781123
Molecular FormulaC22H15Cl2N3O4
Molecular Weight456.29 g/mol
Exact Mass455.04
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione chloride
SMILESO=C1C(Nc2ccc(Cl)cc2)=C([n+]2ccccc2)C(=O)N1c1ccc2c(c1)OCO2.[Cl-]
InChIInChI=1S/C22H14ClN3O4.ClH/c23-14-4-6-15(7-5-14)24-19-20(25-10-2-1-3-11-25)22(28)26(21(19)27)16-8-9-17-18(12-16)30-13-29-17;/h1-12H,13H2;1H
InChIKeyJEWSJIBTMAJLOD-UHFFFAOYSA-N
XLogP0.21
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione chloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione chloride (CID 2781123) is 1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione chloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione chloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione chloride is O=C1C(Nc2ccc(Cl)cc2)=C([n+]2ccccc2)C(=O)N1c1ccc2c(c1)OCO2.[Cl-].
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione chloride?
The InChIKey is JEWSJIBTMAJLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O4.ClH/c23-14-4-6-15(7-5-14)24-19-20(25-10-2-1-3-11-25)22(28)26(21(19)27)16-8-9-17-18(12-16)30-13-29-17;/h1-12H,13H2;1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione chloride?
1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione chloride has a molecular weight of 456.29 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione chloride is sourced from PubChem (CID 2781123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).