2-[(2-amino-5-methylpyridin-1-ium-1-yl)methyl]isoindole-1,3-dione

C15H14N3O2+ — CID 6991741

IUPAC2-[(2-amino-5-methylpyridin-1-ium-1-yl)methyl]isoindole-1,3-dione
SMILESCc1ccc(N)[n+](CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C15H13N3O2/c1-10-6-7-13(16)17(8-10)9-18-14(19)11-4-2-3-5-12(11)15(18)20/h2-8,16H,9H2,1H3/p+1
InChIKeyRFXXRNJSDZXQEF-UHFFFAOYSA-O
MW268.30 g/mol
LogP1.12
Rot. Bonds2

About 2-[(2-amino-5-methylpyridin-1-ium-1-yl)methyl]isoindole-1,3-dione

2-[(2-amino-5-methylpyridin-1-ium-1-yl)methyl]isoindole-1,3-dione (PubChem CID 6991741) has the molecular formula C15H14N3O2+ and a molecular weight of 268.30 g/mol. Its IUPAC name is 2-[(2-amino-5-methylpyridin-1-ium-1-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2-amino-5-methylpyridin-1-ium-1-yl)methyl]isoindole-1,3-dione
PubChem CID6991741
Molecular FormulaC15H14N3O2+
Molecular Weight268.30 g/mol
Exact Mass268.11
IUPAC Name2-[(2-amino-5-methylpyridin-1-ium-1-yl)methyl]isoindole-1,3-dione
SMILESCc1ccc(N)[n+](CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C15H13N3O2/c1-10-6-7-13(16)17(8-10)9-18-14(19)11-4-2-3-5-12(11)15(18)20/h2-8,16H,9H2,1H3/p+1
InChIKeyRFXXRNJSDZXQEF-UHFFFAOYSA-O
XLogP1.12
TPSA67.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-amino-5-methylpyridin-1-ium-1-yl)methyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methylphenyl)methyl]-3-sulfanylideneisoindol-1-one
CID 166444706
2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione
CID 177415175
2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)ethanesulfonamide
CID 617178
2-[(2-amino-4-methylphenyl)sulfanylmethyl]isoindole-1,3-dione
CID 43302284
2-(trimethylstannylmethyl)isoindole-1,3-dione
CID 10426383
2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethylphenyl]methyl]isoindole-1,3-dione
CID 5094148
2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 11987559
2-[(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)methyl]isoindole-1,3-dione bromide
CID 139967714
N-(2-amino-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 28867092
(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7901050
2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione
CID 167611786
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-5-methylpyridin-1-ium-1-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2-amino-5-methylpyridin-1-ium-1-yl)methyl]isoindole-1,3-dione (CID 6991741) is 2-[(2-amino-5-methylpyridin-1-ium-1-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2-amino-5-methylpyridin-1-ium-1-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2-amino-5-methylpyridin-1-ium-1-yl)methyl]isoindole-1,3-dione is Cc1ccc(N)[n+](CN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[(2-amino-5-methylpyridin-1-ium-1-yl)methyl]isoindole-1,3-dione?
The InChIKey is RFXXRNJSDZXQEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13N3O2/c1-10-6-7-13(16)17(8-10)9-18-14(19)11-4-2-3-5-12(11)15(18)20/h2-8,16H,9H2,1H3/p+1.
What are the key properties of 2-[(2-amino-5-methylpyridin-1-ium-1-yl)methyl]isoindole-1,3-dione?
2-[(2-amino-5-methylpyridin-1-ium-1-yl)methyl]isoindole-1,3-dione has a molecular weight of 268.30 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-5-methylpyridin-1-ium-1-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 6991741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).