4,5-dimethoxy-2-pyridin-1-ium-2-ylisoindole-1,3-dione

C15H13N2O4+ — CID 3449488

IUPAC4,5-dimethoxy-2-pyridin-1-ium-2-ylisoindole-1,3-dione
SMILESCOc1ccc2c(c1OC)C(=O)N(c1cccc[nH+]1)C2=O
InChIInChI=1S/C15H12N2O4/c1-20-10-7-6-9-12(13(10)21-2)15(19)17(14(9)18)11-5-3-4-8-16-11/h3-8H,1-2H3/p+1
InChIKeyXKANEMOUIWOPRG-UHFFFAOYSA-O
MW285.28 g/mol
LogP1.32
Rot. Bonds3

About 4,5-dimethoxy-2-pyridin-1-ium-2-ylisoindole-1,3-dione

4,5-dimethoxy-2-pyridin-1-ium-2-ylisoindole-1,3-dione (PubChem CID 3449488) has the molecular formula C15H13N2O4+ and a molecular weight of 285.28 g/mol. Its IUPAC name is 4,5-dimethoxy-2-pyridin-1-ium-2-ylisoindole-1,3-dione.

Molecular Properties

Compound Name4,5-dimethoxy-2-pyridin-1-ium-2-ylisoindole-1,3-dione
PubChem CID3449488
Molecular FormulaC15H13N2O4+
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name4,5-dimethoxy-2-pyridin-1-ium-2-ylisoindole-1,3-dione
SMILESCOc1ccc2c(c1OC)C(=O)N(c1cccc[nH+]1)C2=O
InChIInChI=1S/C15H12N2O4/c1-20-10-7-6-9-12(13(10)21-2)15(19)17(14(9)18)11-5-3-4-8-16-11/h3-8H,1-2H3/p+1
InChIKeyXKANEMOUIWOPRG-UHFFFAOYSA-O
XLogP1.32
TPSA69.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 591105
N-(4-methylpyridin-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1116221
N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 3413292
6,7-dimethoxy-2-pyridin-2-yl-3H-isoindol-1-one
CID 659311
N-(3-Methylpyridin-2-YL)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 16022256
2-Methylisoindole-1,3-dione-5-yl 3-(6-aminopyridin-3-yl)propionate
CID 49798824
2,4,5-trimethoxy-N-(5-pyridin-3-yl-2-pyridinyl)benzamide
CID 102340686
N-(5-Methylpyridin-2-YL)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 24761565
N-[2-[(4-methylpyridin-2-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 16391778
N-[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17394593
6,7-dimethoxy-3-((3-methylpyridin-2-yl)amino)isobenzofuran-1(3H)-one
CID 2878814
6,7-dimethoxy-3-(pyridin-2-ylamino)-3H-2-benzofuran-1-one
CID 3133599

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-pyridin-1-ium-2-ylisoindole-1,3-dione?
The IUPAC name of 4,5-dimethoxy-2-pyridin-1-ium-2-ylisoindole-1,3-dione (CID 3449488) is 4,5-dimethoxy-2-pyridin-1-ium-2-ylisoindole-1,3-dione.
What is the SMILES notation for 4,5-dimethoxy-2-pyridin-1-ium-2-ylisoindole-1,3-dione?
The canonical SMILES for 4,5-dimethoxy-2-pyridin-1-ium-2-ylisoindole-1,3-dione is COc1ccc2c(c1OC)C(=O)N(c1cccc[nH+]1)C2=O.
What is the InChIKey of 4,5-dimethoxy-2-pyridin-1-ium-2-ylisoindole-1,3-dione?
The InChIKey is XKANEMOUIWOPRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12N2O4/c1-20-10-7-6-9-12(13(10)21-2)15(19)17(14(9)18)11-5-3-4-8-16-11/h3-8H,1-2H3/p+1.
What are the key properties of 4,5-dimethoxy-2-pyridin-1-ium-2-ylisoindole-1,3-dione?
4,5-dimethoxy-2-pyridin-1-ium-2-ylisoindole-1,3-dione has a molecular weight of 285.28 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-pyridin-1-ium-2-ylisoindole-1,3-dione is sourced from PubChem (CID 3449488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).