2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;(2E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyimino-2-(2-methyl-4-pyridinyl)ethanone;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-4-pyridinyl)-1,3-dihydropyrrole-2-thione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;hydrochloride

C66H62ClN7O12S — CID 172930828

About 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;(2E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyimino-2-(2-methyl-4-pyridinyl)ethanone;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-4-pyridinyl)-1,3-dihydropyrrole-2-thione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;hydrochloride

2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;(2E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyimino-2-(2-methyl-4-pyridinyl)ethanone;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-4-pyridinyl)-1,3-dihydropyrrole-2-thione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;hydrochloride (PubChem CID 172930828) has the molecular formula C66H62ClN7O12S and a molecular weight of 1212.78 g/mol. Its IUPAC name is 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;(2E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyimino-2-(2-methyl-4-pyridinyl)ethanone;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-4-pyridinyl)-1,3-dihydropyrrole-2-thione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;(2E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyimino-2-(2-methyl-4-pyridinyl)ethanone;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-4-pyridinyl)-1,3-dihydropyrrole-2-thione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;hydrochloride
• PubChem CID: 172930828
• Molecular Formula: C66H62ClN7O12S
• Molecular Weight: 1212.78 g/mol
• Exact Mass: 1211.39
• IUPAC Name: 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;(2E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyimino-2-(2-methyl-4-pyridinyl)ethanone;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-4-pyridinyl)-1,3-dihydropyrrole-2-thione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;hydrochloride
• SMILES: Cc1cc(/C(=N\O)C(=O)c2ccc3c(c2)OCCO3)ccn1.Cc1cc(C(N)C(=O)c2ccc3c(c2)OCCO3)ccn1.Cc1cc(C2=C(c3ccc4c(c3)OCCO4)CC(=S)N2)ccn1.Cc1cc(CC(=O)c2ccc3c(c2)OCCO3)ccn1.Cl
• InChI: InChI=1S/C18H16N2O2S.C16H14N2O4.C16H16N2O3.C16H15NO3.ClH/c1-11-8-13(4-5-19-11)18-14(10-17(23)20-18)12-2-3-15-16(9-12)22-7-6-21-15;1-10-8-11(4-5-17-10)15(18-20)16(19)12-2-3-13-14(9-12)22-7-6-21-13;1-10-8-11(4-5-18-10)15(17)16(19)12-2-3-13-14(9-12)21-7-6-20-13;1-11-8-12(4-5-17-11)9-14(18)13-2-3-15-16(10-13)20-7-6-19-15;/h2-5,8-9H,6-7,10H2,1H3,(H,20,23);2-5,8-9,20H,6-7H2,1H3;2-5,8-9,15H,6-7,17H2,1H3;2-5,8,10H,6-7,9H2,1H3;1H/b;18-15+
• InChIKey: FVKCAKGYLGLGGM-PPKOZXJJSA-N
• XLogP: 10.62
• TPSA: 247.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.78
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;(2E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyimino-2-(2-methyl-4-pyridinyl)ethanone;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-4-pyridinyl)-1,3-dihydropyrrole-2-thione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;hydrochloride?

The IUPAC name of 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;(2E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyimino-2-(2-methyl-4-pyridinyl)ethanone;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-4-pyridinyl)-1,3-dihydropyrrole-2-thione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;hydrochloride (CID 172930828) is 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;(2E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyimino-2-(2-methyl-4-pyridinyl)ethanone;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-4-pyridinyl)-1,3-dihydropyrrole-2-thione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;hydrochloride.

What is the SMILES notation for 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;(2E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyimino-2-(2-methyl-4-pyridinyl)ethanone;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-4-pyridinyl)-1,3-dihydropyrrole-2-thione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;hydrochloride?

The canonical SMILES for 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;(2E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyimino-2-(2-methyl-4-pyridinyl)ethanone;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-4-pyridinyl)-1,3-dihydropyrrole-2-thione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;hydrochloride is Cc1cc(/C(=N\O)C(=O)c2ccc3c(c2)OCCO3)ccn1.Cc1cc(C(N)C(=O)c2ccc3c(c2)OCCO3)ccn1.Cc1cc(C2=C(c3ccc4c(c3)OCCO4)CC(=S)N2)ccn1.Cc1cc(CC(=O)c2ccc3c(c2)OCCO3)ccn1.Cl.

What is the InChIKey of 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;(2E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyimino-2-(2-methyl-4-pyridinyl)ethanone;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-4-pyridinyl)-1,3-dihydropyrrole-2-thione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;hydrochloride?

The InChIKey is FVKCAKGYLGLGGM-PPKOZXJJSA-N. The full InChI is InChI=1S/C18H16N2O2S.C16H14N2O4.C16H16N2O3.C16H15NO3.ClH/c1-11-8-13(4-5-19-11)18-14(10-17(23)20-18)12-2-3-15-16(9-12)22-7-6-21-15;1-10-8-11(4-5-17-10)15(18-20)16(19)12-2-3-13-14(9-12)22-7-6-21-13;1-10-8-11(4-5-18-10)15(17)16(19)12-2-3-13-14(9-12)21-7-6-20-13;1-11-8-12(4-5-17-11)9-14(18)13-2-3-15-16(10-13)20-7-6-19-15;/h2-5,8-9H,6-7,10H2,1H3,(H,20,23);2-5,8-9,20H,6-7H2,1H3;2-5,8-9,15H,6-7,17H2,1H3;2-5,8,10H,6-7,9H2,1H3;1H/b;18-15+;;;.

What are the key properties of 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;(2E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyimino-2-(2-methyl-4-pyridinyl)ethanone;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-4-pyridinyl)-1,3-dihydropyrrole-2-thione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;hydrochloride?

2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;(2E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyimino-2-(2-methyl-4-pyridinyl)ethanone;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-4-pyridinyl)-1,3-dihydropyrrole-2-thione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;hydrochloride has a molecular weight of 1212.78 g/mol, XLogP of 10.62, 11 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;(2E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyimino-2-(2-methyl-4-pyridinyl)ethanone;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-4-pyridinyl)-1,3-dihydropyrrole-2-thione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;hydrochloride is sourced from PubChem (CID 172930828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).