2-aminoisoindole-1,3-dione;tert-butyl N-(4-methylpyrrolo[1,2-b]pyridazin-3-yl)carbamate;deuterium monohydride;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-methylpyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;4-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione

C89H98ClN19O19 — CID 158651693

About 2-aminoisoindole-1,3-dione;tert-butyl N-(4-methylpyrrolo[1,2-b]pyridazin-3-yl)carbamate;deuterium monohydride;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-methylpyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;4-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione

2-aminoisoindole-1,3-dione;tert-butyl N-(4-methylpyrrolo[1,2-b]pyridazin-3-yl)carbamate;deuterium monohydride;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-methylpyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;4-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione (PubChem CID 158651693) has the molecular formula C89H98ClN19O19 and a molecular weight of 1776.35 g/mol. Its IUPAC name is 2-aminoisoindole-1,3-dione;tert-butyl N-(4-methylpyrrolo[1,2-b]pyridazin-3-yl)carbamate;deuterium monohydride;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-methylpyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;4-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-aminoisoindole-1,3-dione;tert-butyl N-(4-methylpyrrolo[1,2-b]pyridazin-3-yl)carbamate;deuterium monohydride;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-methylpyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;4-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione
• PubChem CID: 158651693
• Molecular Formula: C89H98ClN19O19
• Molecular Weight: 1776.35 g/mol
• Exact Mass: 1774.72
• IUPAC Name: 2-aminoisoindole-1,3-dione;tert-butyl N-(4-methylpyrrolo[1,2-b]pyridazin-3-yl)carbamate;deuterium monohydride;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-methylpyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;4-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione
• SMILES: CCOC(=O)C(=CNn1cccc1)C(=O)OCC.CCOC(=O)c1c[nH]n2cccc2c1=O.CCOC(=O)c1cnn2cccc2c1C.CCOC(=O)c1cnn2cccc2c1Cl.Cc1c(C(=O)O)cnn2cccc12.Cc1c(NC(=O)OC(C)(C)C)cnn2cccc12.NN1C(=O)c2ccccc2C1=O.Nn1cccc1.O=C1c2ccccc2C(=O)N1n1cccc1.[H][2H].[H][2H].[H][2H]
• InChI: InChI=1S/C13H17N3O2.C12H16N2O4.C12H8N2O2.C11H12N2O2.C10H9ClN2O2.C10H10N2O3.C9H8N2O2.C8H6N2O2.C4H6N2.3H2/c1-9-10(15-12(17)18-13(2,3)4)8-14-16-7-5-6-11(9)16;1-3-17-11(15)10(12(16)18-4-2)9-13-14-7-5-6-8-14;15-11-9-5-1-2-6-10(9)12(16)14(11)13-7-3-4-8-13;1-3-15-11(14)9-7-12-13-6-4-5-10(13)8(9)2;1-2-15-10(14)7-6-12-13-5-3-4-8(13)9(7)11;1-2-15-10(14)7-6-11-12-5-3-4-8(12)9(7)13;1-6-7(9(12)13)5-10-11-4-2-3-8(6)11;9-10-7(11)5-3-1-2-4-6(5)8(10)12;5-6-3-1-2-4-6;;;/h5-8H,1-4H3,(H,15,17);5-9,13H,3-4H2,1-2H3;1-8H;4-7H,3H2,1-2H3;3-6H,2H2,1H3;3-6,11H,2H2,1H3;2-5H,1H3,(H,12,13);1-4H,9H2;1-4H,5H2;3*1H/i;;;;;;;;;3*1+1
• InChIKey: JTCDPNARCJOCSS-NZSKBLSLSA-N
• XLogP: 12.68
• TPSA: 467.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 15
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1776.35
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoisoindole-1,3-dione;tert-butyl N-(4-methylpyrrolo[1,2-b]pyridazin-3-yl)carbamate;deuterium monohydride;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-methylpyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;4-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione?

The IUPAC name of 2-aminoisoindole-1,3-dione;tert-butyl N-(4-methylpyrrolo[1,2-b]pyridazin-3-yl)carbamate;deuterium monohydride;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-methylpyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;4-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione (CID 158651693) is 2-aminoisoindole-1,3-dione;tert-butyl N-(4-methylpyrrolo[1,2-b]pyridazin-3-yl)carbamate;deuterium monohydride;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-methylpyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;4-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione.

What is the SMILES notation for 2-aminoisoindole-1,3-dione;tert-butyl N-(4-methylpyrrolo[1,2-b]pyridazin-3-yl)carbamate;deuterium monohydride;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-methylpyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;4-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione?

The canonical SMILES for 2-aminoisoindole-1,3-dione;tert-butyl N-(4-methylpyrrolo[1,2-b]pyridazin-3-yl)carbamate;deuterium monohydride;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-methylpyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;4-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione is CCOC(=O)C(=CNn1cccc1)C(=O)OCC.CCOC(=O)c1c[nH]n2cccc2c1=O.CCOC(=O)c1cnn2cccc2c1C.CCOC(=O)c1cnn2cccc2c1Cl.Cc1c(C(=O)O)cnn2cccc12.Cc1c(NC(=O)OC(C)(C)C)cnn2cccc12.NN1C(=O)c2ccccc2C1=O.Nn1cccc1.O=C1c2ccccc2C(=O)N1n1cccc1.[H][2H].[H][2H].[H][2H].

What is the InChIKey of 2-aminoisoindole-1,3-dione;tert-butyl N-(4-methylpyrrolo[1,2-b]pyridazin-3-yl)carbamate;deuterium monohydride;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-methylpyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;4-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione?

The InChIKey is JTCDPNARCJOCSS-NZSKBLSLSA-N. The full InChI is InChI=1S/C13H17N3O2.C12H16N2O4.C12H8N2O2.C11H12N2O2.C10H9ClN2O2.C10H10N2O3.C9H8N2O2.C8H6N2O2.C4H6N2.3H2/c1-9-10(15-12(17)18-13(2,3)4)8-14-16-7-5-6-11(9)16;1-3-17-11(15)10(12(16)18-4-2)9-13-14-7-5-6-8-14;15-11-9-5-1-2-6-10(9)12(16)14(11)13-7-3-4-8-13;1-3-15-11(14)9-7-12-13-6-4-5-10(13)8(9)2;1-2-15-10(14)7-6-12-13-5-3-4-8(13)9(7)11;1-2-15-10(14)7-6-11-12-5-3-4-8(12)9(7)13;1-6-7(9(12)13)5-10-11-4-2-3-8(6)11;9-10-7(11)5-3-1-2-4-6(5)8(10)12;5-6-3-1-2-4-6;;;/h5-8H,1-4H3,(H,15,17);5-9,13H,3-4H2,1-2H3;1-8H;4-7H,3H2,1-2H3;3-6H,2H2,1H3;3-6,11H,2H2,1H3;2-5H,1H3,(H,12,13);1-4H,9H2;1-4H,5H2;3*1H/i;;;;;;;;;3*1+1.

What are the key properties of 2-aminoisoindole-1,3-dione;tert-butyl N-(4-methylpyrrolo[1,2-b]pyridazin-3-yl)carbamate;deuterium monohydride;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-methylpyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;4-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione?

2-aminoisoindole-1,3-dione;tert-butyl N-(4-methylpyrrolo[1,2-b]pyridazin-3-yl)carbamate;deuterium monohydride;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-methylpyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;4-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione has a molecular weight of 1776.35 g/mol, XLogP of 12.68, 15 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoisoindole-1,3-dione;tert-butyl N-(4-methylpyrrolo[1,2-b]pyridazin-3-yl)carbamate;deuterium monohydride;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-methylpyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;4-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione is sourced from PubChem (CID 158651693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).