2-amino-4-bromobenzoic acid;6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);pyrrolidin-2-one;dihydrochloride

C65H55Br2Cl2N11O6 — CID 159215604

About 2-amino-4-bromobenzoic acid;6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);pyrrolidin-2-one;dihydrochloride

2-amino-4-bromobenzoic acid;6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);pyrrolidin-2-one;dihydrochloride (PubChem CID 159215604) has the molecular formula C65H55Br2Cl2N11O6 and a molecular weight of 1316.94 g/mol. Its IUPAC name is 2-amino-4-bromobenzoic acid;6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);pyrrolidin-2-one;dihydrochloride.

Molecular Properties

• Compound Name: 2-amino-4-bromobenzoic acid;6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);pyrrolidin-2-one;dihydrochloride
• PubChem CID: 159215604
• Molecular Formula: C65H55Br2Cl2N11O6
• Molecular Weight: 1316.94 g/mol
• Exact Mass: 1313.21
• IUPAC Name: 2-amino-4-bromobenzoic acid;6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);pyrrolidin-2-one;dihydrochloride
• SMILES: C#Cc1ccccn1.Cl.Cl.Nc1cc(Br)ccc1C(=O)O.O=C1CCCN1.O=c1c2ccc(Br)cc2nc2n1CCC2.O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CCC2.O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CCC2
• InChI: InChI=1S/2C18H13N3O.C11H9BrN2O.C7H6BrNO2.C7H5N.C4H7NO.2ClH/c2*22-18-15-9-7-13(6-8-14-4-1-2-10-19-14)12-16(15)20-17-5-3-11-21(17)18;12-7-3-4-8-9(6-7)13-10-2-1-5-14(10)11(8)15;8-4-1-2-5(7(10)11)6(9)3-4;1-2-7-5-3-4-6-8-7;6-4-2-1-3-5-4;;/h2*1-2,4,7,9-10,12H,3,5,11H2;3-4,6H,1-2,5H2;1-3H,9H2,(H,10,11);1,3-6H;1-3H2,(H,5,6);2*1H
• InChIKey: SDRXQMOBAYMNPB-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 235.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 1
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1316.94
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);pyrrolidin-2-one;dihydrochloride?

The IUPAC name of 2-amino-4-bromobenzoic acid;6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);pyrrolidin-2-one;dihydrochloride (CID 159215604) is 2-amino-4-bromobenzoic acid;6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);pyrrolidin-2-one;dihydrochloride.

What is the SMILES notation for 2-amino-4-bromobenzoic acid;6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);pyrrolidin-2-one;dihydrochloride?

The canonical SMILES for 2-amino-4-bromobenzoic acid;6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);pyrrolidin-2-one;dihydrochloride is C#Cc1ccccn1.Cl.Cl.Nc1cc(Br)ccc1C(=O)O.O=C1CCCN1.O=c1c2ccc(Br)cc2nc2n1CCC2.O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CCC2.O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CCC2.

What is the InChIKey of 2-amino-4-bromobenzoic acid;6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);pyrrolidin-2-one;dihydrochloride?

The InChIKey is SDRXQMOBAYMNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H13N3O.C11H9BrN2O.C7H6BrNO2.C7H5N.C4H7NO.2ClH/c2*22-18-15-9-7-13(6-8-14-4-1-2-10-19-14)12-16(15)20-17-5-3-11-21(17)18;12-7-3-4-8-9(6-7)13-10-2-1-5-14(10)11(8)15;8-4-1-2-5(7(10)11)6(9)3-4;1-2-7-5-3-4-6-8-7;6-4-2-1-3-5-4;;/h2*1-2,4,7,9-10,12H,3,5,11H2;3-4,6H,1-2,5H2;1-3H,9H2,(H,10,11);1,3-6H;1-3H2,(H,5,6);2*1H.

What are the key properties of 2-amino-4-bromobenzoic acid;6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);pyrrolidin-2-one;dihydrochloride?

2-amino-4-bromobenzoic acid;6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);pyrrolidin-2-one;dihydrochloride has a molecular weight of 1316.94 g/mol, XLogP of 9.91, 1 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-bromobenzoic acid;6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);pyrrolidin-2-one;dihydrochloride is sourced from PubChem (CID 159215604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).