5-bromo-3-isocyanopyridin-2-amine;3-isocyanopyridin-2-amine;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C24H25BBrN9O2 — CID 158065141

About 5-bromo-3-isocyanopyridin-2-amine;3-isocyanopyridin-2-amine;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

5-bromo-3-isocyanopyridin-2-amine;3-isocyanopyridin-2-amine;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 158065141) has the molecular formula C24H25BBrN9O2 and a molecular weight of 562.24 g/mol. Its IUPAC name is 5-bromo-3-isocyanopyridin-2-amine;3-isocyanopyridin-2-amine;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-bromo-3-isocyanopyridin-2-amine;3-isocyanopyridin-2-amine;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• PubChem CID: 158065141
• Molecular Formula: C24H25BBrN9O2
• Molecular Weight: 562.24 g/mol
• Exact Mass: 561.14
• IUPAC Name: 5-bromo-3-isocyanopyridin-2-amine;3-isocyanopyridin-2-amine;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• SMILES: [C-]#[N+]c1cc(B2OC(C)(C)C(C)(C)O2)cnc1N.[C-]#[N+]c1cc(Br)cnc1N.[C-]#[N+]c1cccnc1N
• InChI: InChI=1S/C12H16BN3O2.C6H4BrN3.C6H5N3/c1-11(2)12(3,4)18-13(17-11)8-6-9(15-5)10(14)16-7-8;1-9-5-2-4(7)3-10-6(5)8;1-8-5-3-2-4-9-6(5)7/h6-7H,1-4H3,(H2,14,16);2-3H,(H2,8,10);2-4H,(H2,7,9)
• InChIKey: FLDBECGSRDTCMX-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 148.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.24
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-isocyanopyridin-2-amine;3-isocyanopyridin-2-amine;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The IUPAC name of 5-bromo-3-isocyanopyridin-2-amine;3-isocyanopyridin-2-amine;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 158065141) is 5-bromo-3-isocyanopyridin-2-amine;3-isocyanopyridin-2-amine;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

What is the SMILES notation for 5-bromo-3-isocyanopyridin-2-amine;3-isocyanopyridin-2-amine;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The canonical SMILES for 5-bromo-3-isocyanopyridin-2-amine;3-isocyanopyridin-2-amine;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is [C-]#[N+]c1cc(B2OC(C)(C)C(C)(C)O2)cnc1N.[C-]#[N+]c1cc(Br)cnc1N.[C-]#[N+]c1cccnc1N.

What is the InChIKey of 5-bromo-3-isocyanopyridin-2-amine;3-isocyanopyridin-2-amine;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The InChIKey is FLDBECGSRDTCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BN3O2.C6H4BrN3.C6H5N3/c1-11(2)12(3,4)18-13(17-11)8-6-9(15-5)10(14)16-7-8;1-9-5-2-4(7)3-10-6(5)8;1-8-5-3-2-4-9-6(5)7/h6-7H,1-4H3,(H2,14,16);2-3H,(H2,8,10);2-4H,(H2,7,9).

What are the key properties of 5-bromo-3-isocyanopyridin-2-amine;3-isocyanopyridin-2-amine;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

5-bromo-3-isocyanopyridin-2-amine;3-isocyanopyridin-2-amine;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 562.24 g/mol, XLogP of 4.71, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-isocyanopyridin-2-amine;3-isocyanopyridin-2-amine;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 158065141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).