(3Z)-3-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-nitroisoindol-1-one iodide

C15H12IN3O3 — CID 21241024

IUPAC(3Z)-3-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-nitroisoindol-1-one iodide
SMILESC[n+]1ccccc1/C=C1\NC(=O)c2cccc([N+](=O)[O-])c21.[I-]
InChIInChI=1S/C15H11N3O3.HI/c1-17-8-3-2-5-10(17)9-12-14-11(15(19)16-12)6-4-7-13(14)18(20)21;/h2-9H,1H3;1H
InChIKeyWTBHKVZNURMODE-UHFFFAOYSA-N
MW409.18 g/mol
LogP-1.34
Rot. Bonds2

About (3Z)-3-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-nitroisoindol-1-one iodide

(3Z)-3-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-nitroisoindol-1-one iodide (PubChem CID 21241024) has the molecular formula C15H12IN3O3 and a molecular weight of 409.18 g/mol. Its IUPAC name is (3Z)-3-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-nitroisoindol-1-one iodide.

Molecular Properties

Compound Name(3Z)-3-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-nitroisoindol-1-one iodide
PubChem CID21241024
Molecular FormulaC15H12IN3O3
Molecular Weight409.18 g/mol
Exact Mass408.99
IUPAC Name(3Z)-3-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-nitroisoindol-1-one iodide
SMILESC[n+]1ccccc1/C=C1\NC(=O)c2cccc([N+](=O)[O-])c21.[I-]
InChIInChI=1S/C15H11N3O3.HI/c1-17-8-3-2-5-10(17)9-12-14-11(15(19)16-12)6-4-7-13(14)18(20)21;/h2-9H,1H3;1H
InChIKeyWTBHKVZNURMODE-UHFFFAOYSA-N
XLogP-1.34
TPSA76.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.18
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3Z)-3-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-nitroisoindol-1-one iodide 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

4-nitroisoindole-1,3-dione
CID 11779
(3Z)-3-[(4-nitrophenyl)methylidene]isoindol-1-one
CID 12525674
sodium;1-nitroanthracene-9,10-dione;sulfanide
CID 174790562
4-nitro-2-benzofuran-1,3-dione
CID 21631
(3Z)-3-ethylidene-7-nitro-2-benzofuran-1-one
CID 145477090
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
1,8-dinitroanthracene-9,10-dione;ethanol
CID 159527606
3-(2-methyl-3-nitrophenyl)pyrrole-2,5-dione
CID 106694913
bis(1-methyl-8-nitroquinolin-1-ium);sulfate
CID 139655466
9,9-dimethyl-4-(2-nitrophenyl)fluorene
CID 175669556
5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 3096631
1-(2-nitrophenyl)anthracene-9,10-dione
CID 624934

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-nitroisoindol-1-one iodide?
The IUPAC name of (3Z)-3-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-nitroisoindol-1-one iodide (CID 21241024) is (3Z)-3-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-nitroisoindol-1-one iodide.
What is the SMILES notation for (3Z)-3-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-nitroisoindol-1-one iodide?
The canonical SMILES for (3Z)-3-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-nitroisoindol-1-one iodide is C[n+]1ccccc1/C=C1\NC(=O)c2cccc([N+](=O)[O-])c21.[I-].
What is the InChIKey of (3Z)-3-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-nitroisoindol-1-one iodide?
The InChIKey is WTBHKVZNURMODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3.HI/c1-17-8-3-2-5-10(17)9-12-14-11(15(19)16-12)6-4-7-13(14)18(20)21;/h2-9H,1H3;1H.
What are the key properties of (3Z)-3-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-nitroisoindol-1-one iodide?
(3Z)-3-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-nitroisoindol-1-one iodide has a molecular weight of 409.18 g/mol, XLogP of -1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-nitroisoindol-1-one iodide is sourced from PubChem (CID 21241024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).