2-bromopyridine-4-carboxylic acid;tert-butyl 2-bromopyridine-4-carboxylate;tert-butyl 2-(pyridin-3-ylmethyl)pyridine-4-carboxylate;pyridin-4-amine;2-(pyridin-3-ylmethyl)pyridine-4-carboxylic acid

C49H50Br2N8O8 — CID 159024816

About 2-bromopyridine-4-carboxylic acid;tert-butyl 2-bromopyridine-4-carboxylate;tert-butyl 2-(pyridin-3-ylmethyl)pyridine-4-carboxylate;pyridin-4-amine;2-(pyridin-3-ylmethyl)pyridine-4-carboxylic acid

2-bromopyridine-4-carboxylic acid;tert-butyl 2-bromopyridine-4-carboxylate;tert-butyl 2-(pyridin-3-ylmethyl)pyridine-4-carboxylate;pyridin-4-amine;2-(pyridin-3-ylmethyl)pyridine-4-carboxylic acid (PubChem CID 159024816) has the molecular formula C49H50Br2N8O8 and a molecular weight of 1038.79 g/mol. Its IUPAC name is 2-bromopyridine-4-carboxylic acid;tert-butyl 2-bromopyridine-4-carboxylate;tert-butyl 2-(pyridin-3-ylmethyl)pyridine-4-carboxylate;pyridin-4-amine;2-(pyridin-3-ylmethyl)pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-bromopyridine-4-carboxylic acid;tert-butyl 2-bromopyridine-4-carboxylate;tert-butyl 2-(pyridin-3-ylmethyl)pyridine-4-carboxylate;pyridin-4-amine;2-(pyridin-3-ylmethyl)pyridine-4-carboxylic acid
• PubChem CID: 159024816
• Molecular Formula: C49H50Br2N8O8
• Molecular Weight: 1038.79 g/mol
• Exact Mass: 1036.21
• IUPAC Name: 2-bromopyridine-4-carboxylic acid;tert-butyl 2-bromopyridine-4-carboxylate;tert-butyl 2-(pyridin-3-ylmethyl)pyridine-4-carboxylate;pyridin-4-amine;2-(pyridin-3-ylmethyl)pyridine-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)c1ccnc(Br)c1.CC(C)(C)OC(=O)c1ccnc(Cc2cccnc2)c1.Nc1ccncc1.O=C(O)c1ccnc(Br)c1.O=C(O)c1ccnc(Cc2cccnc2)c1
• InChI: InChI=1S/C16H18N2O2.C12H10N2O2.C10H12BrNO2.C6H4BrNO2.C5H6N2/c1-16(2,3)20-15(19)13-6-8-18-14(10-13)9-12-5-4-7-17-11-12;15-12(16)10-3-5-14-11(7-10)6-9-2-1-4-13-8-9;1-10(2,3)14-9(13)7-4-5-12-8(11)6-7;7-5-3-4(6(9)10)1-2-8-5;6-5-1-3-7-4-2-5/h4-8,10-11H,9H2,1-3H3;1-5,7-8H,6H2,(H,15,16);4-6H,1-3H3;1-3H,(H,9,10);1-4H,(H2,6,7)
• InChIKey: JUDMRZXWJUZURO-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 243.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.79
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine-4-carboxylic acid;tert-butyl 2-bromopyridine-4-carboxylate;tert-butyl 2-(pyridin-3-ylmethyl)pyridine-4-carboxylate;pyridin-4-amine;2-(pyridin-3-ylmethyl)pyridine-4-carboxylic acid?

The IUPAC name of 2-bromopyridine-4-carboxylic acid;tert-butyl 2-bromopyridine-4-carboxylate;tert-butyl 2-(pyridin-3-ylmethyl)pyridine-4-carboxylate;pyridin-4-amine;2-(pyridin-3-ylmethyl)pyridine-4-carboxylic acid (CID 159024816) is 2-bromopyridine-4-carboxylic acid;tert-butyl 2-bromopyridine-4-carboxylate;tert-butyl 2-(pyridin-3-ylmethyl)pyridine-4-carboxylate;pyridin-4-amine;2-(pyridin-3-ylmethyl)pyridine-4-carboxylic acid.

What is the SMILES notation for 2-bromopyridine-4-carboxylic acid;tert-butyl 2-bromopyridine-4-carboxylate;tert-butyl 2-(pyridin-3-ylmethyl)pyridine-4-carboxylate;pyridin-4-amine;2-(pyridin-3-ylmethyl)pyridine-4-carboxylic acid?

The canonical SMILES for 2-bromopyridine-4-carboxylic acid;tert-butyl 2-bromopyridine-4-carboxylate;tert-butyl 2-(pyridin-3-ylmethyl)pyridine-4-carboxylate;pyridin-4-amine;2-(pyridin-3-ylmethyl)pyridine-4-carboxylic acid is CC(C)(C)OC(=O)c1ccnc(Br)c1.CC(C)(C)OC(=O)c1ccnc(Cc2cccnc2)c1.Nc1ccncc1.O=C(O)c1ccnc(Br)c1.O=C(O)c1ccnc(Cc2cccnc2)c1.

What is the InChIKey of 2-bromopyridine-4-carboxylic acid;tert-butyl 2-bromopyridine-4-carboxylate;tert-butyl 2-(pyridin-3-ylmethyl)pyridine-4-carboxylate;pyridin-4-amine;2-(pyridin-3-ylmethyl)pyridine-4-carboxylic acid?

The InChIKey is JUDMRZXWJUZURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2.C12H10N2O2.C10H12BrNO2.C6H4BrNO2.C5H6N2/c1-16(2,3)20-15(19)13-6-8-18-14(10-13)9-12-5-4-7-17-11-12;15-12(16)10-3-5-14-11(7-10)6-9-2-1-4-13-8-9;1-10(2,3)14-9(13)7-4-5-12-8(11)6-7;7-5-3-4(6(9)10)1-2-8-5;6-5-1-3-7-4-2-5/h4-8,10-11H,9H2,1-3H3;1-5,7-8H,6H2,(H,15,16);4-6H,1-3H3;1-3H,(H,9,10);1-4H,(H2,6,7).

What are the key properties of 2-bromopyridine-4-carboxylic acid;tert-butyl 2-bromopyridine-4-carboxylate;tert-butyl 2-(pyridin-3-ylmethyl)pyridine-4-carboxylate;pyridin-4-amine;2-(pyridin-3-ylmethyl)pyridine-4-carboxylic acid?

2-bromopyridine-4-carboxylic acid;tert-butyl 2-bromopyridine-4-carboxylate;tert-butyl 2-(pyridin-3-ylmethyl)pyridine-4-carboxylate;pyridin-4-amine;2-(pyridin-3-ylmethyl)pyridine-4-carboxylic acid has a molecular weight of 1038.79 g/mol, XLogP of 9.79, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromopyridine-4-carboxylic acid;tert-butyl 2-bromopyridine-4-carboxylate;tert-butyl 2-(pyridin-3-ylmethyl)pyridine-4-carboxylate;pyridin-4-amine;2-(pyridin-3-ylmethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 159024816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).