2-amino-4-bromobenzoic acid;6-bromo-2,2-dimethyl-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride

C53H52Br2Cl2N8O6S — CID 169427170

About 2-amino-4-bromobenzoic acid;6-bromo-2,2-dimethyl-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride

2-amino-4-bromobenzoic acid;6-bromo-2,2-dimethyl-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride (PubChem CID 169427170) has the molecular formula C53H52Br2Cl2N8O6S and a molecular weight of 1159.83 g/mol. Its IUPAC name is 2-amino-4-bromobenzoic acid;6-bromo-2,2-dimethyl-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride.

Molecular Properties

• Compound Name: 2-amino-4-bromobenzoic acid;6-bromo-2,2-dimethyl-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride
• PubChem CID: 169427170
• Molecular Formula: C53H52Br2Cl2N8O6S
• Molecular Weight: 1159.83 g/mol
• Exact Mass: 1156.15
• IUPAC Name: 2-amino-4-bromobenzoic acid;6-bromo-2,2-dimethyl-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride
• SMILES: C#Cc1ccccn1.CC1(C)CNC(=O)C1.CC1(C)Cc2nc3cc(Br)ccc3c(=O)n2C1.CC1(C)Cc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1.Nc1cc(Br)ccc1C(=O)O.O=S(Cl)Cl
• InChI: InChI=1S/C20H17N3O.C13H13BrN2O.C7H6BrNO2.C7H5N.C6H11NO.Cl2OS/c1-20(2)12-18-22-17-11-14(6-8-15-5-3-4-10-21-15)7-9-16(17)19(24)23(18)13-20;1-13(2)6-11-15-10-5-8(14)3-4-9(10)12(17)16(11)7-13;8-4-1-2-5(7(10)11)6(9)3-4;1-2-7-5-3-4-6-8-7;1-6(2)3-5(8)7-4-6;1-4(2)3/h3-5,7,9-11H,12-13H2,1-2H3;3-5H,6-7H2,1-2H3;1-3H,9H2,(H,10,11);1,3-6H;3-4H2,1-2H3,(H,7,8)
• InChIKey: LPVTUKRRCIQAFM-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 205.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 1
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.83
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromobenzoic acid;6-bromo-2,2-dimethyl-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride?

The IUPAC name of 2-amino-4-bromobenzoic acid;6-bromo-2,2-dimethyl-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride (CID 169427170) is 2-amino-4-bromobenzoic acid;6-bromo-2,2-dimethyl-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride.

What is the SMILES notation for 2-amino-4-bromobenzoic acid;6-bromo-2,2-dimethyl-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride?

The canonical SMILES for 2-amino-4-bromobenzoic acid;6-bromo-2,2-dimethyl-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride is C#Cc1ccccn1.CC1(C)CNC(=O)C1.CC1(C)Cc2nc3cc(Br)ccc3c(=O)n2C1.CC1(C)Cc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1.Nc1cc(Br)ccc1C(=O)O.O=S(Cl)Cl.

What is the InChIKey of 2-amino-4-bromobenzoic acid;6-bromo-2,2-dimethyl-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride?

The InChIKey is LPVTUKRRCIQAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O.C13H13BrN2O.C7H6BrNO2.C7H5N.C6H11NO.Cl2OS/c1-20(2)12-18-22-17-11-14(6-8-15-5-3-4-10-21-15)7-9-16(17)19(24)23(18)13-20;1-13(2)6-11-15-10-5-8(14)3-4-9(10)12(17)16(11)7-13;8-4-1-2-5(7(10)11)6(9)3-4;1-2-7-5-3-4-6-8-7;1-6(2)3-5(8)7-4-6;1-4(2)3/h3-5,7,9-11H,12-13H2,1-2H3;3-5H,6-7H2,1-2H3;1-3H,9H2,(H,10,11);1,3-6H;3-4H2,1-2H3,(H,7,8);.

What are the key properties of 2-amino-4-bromobenzoic acid;6-bromo-2,2-dimethyl-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride?

2-amino-4-bromobenzoic acid;6-bromo-2,2-dimethyl-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride has a molecular weight of 1159.83 g/mol, XLogP of 9.88, 1 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-bromobenzoic acid;6-bromo-2,2-dimethyl-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride is sourced from PubChem (CID 169427170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).