2-aminoisoindole-1,3-dione;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione

C56H55ClN12O13 — CID 160880410

About 2-aminoisoindole-1,3-dione;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione

2-aminoisoindole-1,3-dione;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione (PubChem CID 160880410) has the molecular formula C56H55ClN12O13 and a molecular weight of 1139.58 g/mol. Its IUPAC name is 2-aminoisoindole-1,3-dione;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-aminoisoindole-1,3-dione;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione
• PubChem CID: 160880410
• Molecular Formula: C56H55ClN12O13
• Molecular Weight: 1139.58 g/mol
• Exact Mass: 1138.37
• IUPAC Name: 2-aminoisoindole-1,3-dione;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;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)c1cnn2cccc2c1Cl.NN1C(=O)c2ccccc2C1=O.Nn1cccc1.O=C1c2ccccc2C(=O)N1n1cccc1
• InChI: InChI=1S/C12H16N2O4.C12H8N2O2.C10H9ClN2O2.C10H10N2O3.C8H6N2O2.C4H6N2/c1-3-17-11(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;1-2-15-10(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;9-10-7(11)5-3-1-2-4-6(5)8(10)12;5-6-3-1-2-4-6/h5-9,13H,3-4H2,1-2H3;1-8H;3-6H,2H2,1H3;3-6,11H,2H2,1H3;1-4H,9H2;1-4H,5H2
• InChIKey: VRXGSYJSVVSYDP-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 313.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.58
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione?

The IUPAC name of 2-aminoisoindole-1,3-dione;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione (CID 160880410) is 2-aminoisoindole-1,3-dione;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione.

What is the SMILES notation for 2-aminoisoindole-1,3-dione;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione?

The canonical SMILES for 2-aminoisoindole-1,3-dione;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;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)c1cnn2cccc2c1Cl.NN1C(=O)c2ccccc2C1=O.Nn1cccc1.O=C1c2ccccc2C(=O)N1n1cccc1.

What is the InChIKey of 2-aminoisoindole-1,3-dione;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione?

The InChIKey is VRXGSYJSVVSYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4.C12H8N2O2.C10H9ClN2O2.C10H10N2O3.C8H6N2O2.C4H6N2/c1-3-17-11(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;1-2-15-10(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;9-10-7(11)5-3-1-2-4-6(5)8(10)12;5-6-3-1-2-4-6/h5-9,13H,3-4H2,1-2H3;1-8H;3-6H,2H2,1H3;3-6,11H,2H2,1H3;1-4H,9H2;1-4H,5H2.

What are the key properties of 2-aminoisoindole-1,3-dione;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione?

2-aminoisoindole-1,3-dione;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione has a molecular weight of 1139.58 g/mol, XLogP of 5.79, 11 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoisoindole-1,3-dione;diethyl 2-[(pyrrol-1-ylamino)methylidene]propanedioate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;pyrrol-1-amine;2-pyrrol-1-ylisoindole-1,3-dione is sourced from PubChem (CID 160880410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).