benzene;3,3-dibromo-1H-pyrrolo[2,3-b]pyridin-2-one;1H-pyrrolo[2,3-b]pyridine

C20H16Br2N4O — CID 160796376

About benzene;3,3-dibromo-1H-pyrrolo[2,3-b]pyridin-2-one;1H-pyrrolo[2,3-b]pyridine

benzene;3,3-dibromo-1H-pyrrolo[2,3-b]pyridin-2-one;1H-pyrrolo[2,3-b]pyridine (PubChem CID 160796376) has the molecular formula C20H16Br2N4O and a molecular weight of 488.18 g/mol. Its IUPAC name is benzene;3,3-dibromo-1H-pyrrolo[2,3-b]pyridin-2-one;1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: benzene;3,3-dibromo-1H-pyrrolo[2,3-b]pyridin-2-one;1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 160796376
• Molecular Formula: C20H16Br2N4O
• Molecular Weight: 488.18 g/mol
• Exact Mass: 485.97
• IUPAC Name: benzene;3,3-dibromo-1H-pyrrolo[2,3-b]pyridin-2-one;1H-pyrrolo[2,3-b]pyridine
• SMILES: O=C1Nc2ncccc2C1(Br)Br.c1ccccc1.c1cnc2[nH]ccc2c1
• InChI: InChI=1S/C7H4Br2N2O.C7H6N2.C6H6/c8-7(9)4-2-1-3-10-5(4)11-6(7)12;1-2-6-3-5-9-7(6)8-4-1;1-2-4-6-5-3-1/h1-3H,(H,10,11,12);1-5H,(H,8,9);1-6H
• InChIKey: SCMOMISSIOQMTR-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.18
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene;3,3-dibromo-1H-pyrrolo[2,3-b]pyridin-2-one;1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of benzene;3,3-dibromo-1H-pyrrolo[2,3-b]pyridin-2-one;1H-pyrrolo[2,3-b]pyridine (CID 160796376) is benzene;3,3-dibromo-1H-pyrrolo[2,3-b]pyridin-2-one;1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for benzene;3,3-dibromo-1H-pyrrolo[2,3-b]pyridin-2-one;1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for benzene;3,3-dibromo-1H-pyrrolo[2,3-b]pyridin-2-one;1H-pyrrolo[2,3-b]pyridine is O=C1Nc2ncccc2C1(Br)Br.c1ccccc1.c1cnc2[nH]ccc2c1.

What is the InChIKey of benzene;3,3-dibromo-1H-pyrrolo[2,3-b]pyridin-2-one;1H-pyrrolo[2,3-b]pyridine?

The InChIKey is SCMOMISSIOQMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br2N2O.C7H6N2.C6H6/c8-7(9)4-2-1-3-10-5(4)11-6(7)12;1-2-6-3-5-9-7(6)8-4-1;1-2-4-6-5-3-1/h1-3H,(H,10,11,12);1-5H,(H,8,9);1-6H.

What are the key properties of benzene;3,3-dibromo-1H-pyrrolo[2,3-b]pyridin-2-one;1H-pyrrolo[2,3-b]pyridine?

benzene;3,3-dibromo-1H-pyrrolo[2,3-b]pyridin-2-one;1H-pyrrolo[2,3-b]pyridine has a molecular weight of 488.18 g/mol, XLogP of 5.23, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;3,3-dibromo-1H-pyrrolo[2,3-b]pyridin-2-one;1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 160796376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).