2-bromo-5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile;bis((E)-but-2-enedioic acid)

C19H19BrN4O8 — CID 23634912

About 2-bromo-5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile;bis((E)-but-2-enedioic acid)

2-bromo-5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile;bis((E)-but-2-enedioic acid) (PubChem CID 23634912) has the molecular formula C19H19BrN4O8 and a molecular weight of 511.29 g/mol. Its IUPAC name is 2-bromo-5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile;bis((E)-but-2-enedioic acid).

Molecular Properties

• Compound Name: 2-bromo-5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile;bis((E)-but-2-enedioic acid)
• PubChem CID: 23634912
• Molecular Formula: C19H19BrN4O8
• Molecular Weight: 511.29 g/mol
• Exact Mass: 510.04
• IUPAC Name: 2-bromo-5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile;bis((E)-but-2-enedioic acid)
• SMILES: N#Cc1cc(N2C[C@H]3CNC[C@H]32)cnc1Br.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C11H11BrN4.2C4H4O4/c12-11-7(2-13)1-9(4-15-11)16-6-8-3-14-5-10(8)16;2*5-3(6)1-2-4(7)8/h1,4,8,10,14H,3,5-6H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+/t8-,10-;;/m1../s1
• InChIKey: AYPFTGZFDONPCP-RPWWDZGESA-N
• XLogP: 0.55
• TPSA: 201.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.29
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile;bis((E)-but-2-enedioic acid)?

The IUPAC name of 2-bromo-5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile;bis((E)-but-2-enedioic acid) (CID 23634912) is 2-bromo-5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile;bis((E)-but-2-enedioic acid).

What is the SMILES notation for 2-bromo-5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile;bis((E)-but-2-enedioic acid)?

The canonical SMILES for 2-bromo-5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile;bis((E)-but-2-enedioic acid) is N#Cc1cc(N2C[C@H]3CNC[C@H]32)cnc1Br.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.

What is the InChIKey of 2-bromo-5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile;bis((E)-but-2-enedioic acid)?

The InChIKey is AYPFTGZFDONPCP-RPWWDZGESA-N. The full InChI is InChI=1S/C11H11BrN4.2C4H4O4/c12-11-7(2-13)1-9(4-15-11)16-6-8-3-14-5-10(8)16;2*5-3(6)1-2-4(7)8/h1,4,8,10,14H,3,5-6H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+/t8-,10-;;/m1../s1.

What are the key properties of 2-bromo-5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile;bis((E)-but-2-enedioic acid)?

2-bromo-5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile;bis((E)-but-2-enedioic acid) has a molecular weight of 511.29 g/mol, XLogP of 0.55, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile;bis((E)-but-2-enedioic acid) is sourced from PubChem (CID 23634912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).