3-bromopyridine-2-carboxylic acid;3-cyclopropylpyridine-2-carboxylic acid;methyl 3-bromopyridine-2-carboxylate;methyl 3-cyclopropylpyridine-2-carboxylate;methyl 3-ethenylpyridine-2-carboxylate

C41H39Br2N5O10 — CID 158858402

About 3-bromopyridine-2-carboxylic acid;3-cyclopropylpyridine-2-carboxylic acid;methyl 3-bromopyridine-2-carboxylate;methyl 3-cyclopropylpyridine-2-carboxylate;methyl 3-ethenylpyridine-2-carboxylate

3-bromopyridine-2-carboxylic acid;3-cyclopropylpyridine-2-carboxylic acid;methyl 3-bromopyridine-2-carboxylate;methyl 3-cyclopropylpyridine-2-carboxylate;methyl 3-ethenylpyridine-2-carboxylate (PubChem CID 158858402) has the molecular formula C41H39Br2N5O10 and a molecular weight of 921.60 g/mol. Its IUPAC name is 3-bromopyridine-2-carboxylic acid;3-cyclopropylpyridine-2-carboxylic acid;methyl 3-bromopyridine-2-carboxylate;methyl 3-cyclopropylpyridine-2-carboxylate;methyl 3-ethenylpyridine-2-carboxylate.

Molecular Properties

• Compound Name: 3-bromopyridine-2-carboxylic acid;3-cyclopropylpyridine-2-carboxylic acid;methyl 3-bromopyridine-2-carboxylate;methyl 3-cyclopropylpyridine-2-carboxylate;methyl 3-ethenylpyridine-2-carboxylate
• PubChem CID: 158858402
• Molecular Formula: C41H39Br2N5O10
• Molecular Weight: 921.60 g/mol
• Exact Mass: 919.11
• IUPAC Name: 3-bromopyridine-2-carboxylic acid;3-cyclopropylpyridine-2-carboxylic acid;methyl 3-bromopyridine-2-carboxylate;methyl 3-cyclopropylpyridine-2-carboxylate;methyl 3-ethenylpyridine-2-carboxylate
• SMILES: C=Cc1cccnc1C(=O)OC.COC(=O)c1ncccc1Br.COC(=O)c1ncccc1C1CC1.O=C(O)c1ncccc1Br.O=C(O)c1ncccc1C1CC1
• InChI: InChI=1S/C10H11NO2.2C9H9NO2.C7H6BrNO2.C6H4BrNO2/c1-13-10(12)9-8(7-4-5-7)3-2-6-11-9;11-9(12)8-7(6-3-4-6)2-1-5-10-8;1-3-7-5-4-6-10-8(7)9(11)12-2;1-11-7(10)6-5(8)3-2-4-9-6;7-4-2-1-3-8-5(4)6(9)10/h2-3,6-7H,4-5H2,1H3;1-2,5-6H,3-4H2,(H,11,12);3-6H,1H2,2H3;2-4H,1H3;1-3H,(H,9,10)
• InChIKey: JAISTILDAATELC-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 217.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.60
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromopyridine-2-carboxylic acid;3-cyclopropylpyridine-2-carboxylic acid;methyl 3-bromopyridine-2-carboxylate;methyl 3-cyclopropylpyridine-2-carboxylate;methyl 3-ethenylpyridine-2-carboxylate?

The IUPAC name of 3-bromopyridine-2-carboxylic acid;3-cyclopropylpyridine-2-carboxylic acid;methyl 3-bromopyridine-2-carboxylate;methyl 3-cyclopropylpyridine-2-carboxylate;methyl 3-ethenylpyridine-2-carboxylate (CID 158858402) is 3-bromopyridine-2-carboxylic acid;3-cyclopropylpyridine-2-carboxylic acid;methyl 3-bromopyridine-2-carboxylate;methyl 3-cyclopropylpyridine-2-carboxylate;methyl 3-ethenylpyridine-2-carboxylate.

What is the SMILES notation for 3-bromopyridine-2-carboxylic acid;3-cyclopropylpyridine-2-carboxylic acid;methyl 3-bromopyridine-2-carboxylate;methyl 3-cyclopropylpyridine-2-carboxylate;methyl 3-ethenylpyridine-2-carboxylate?

The canonical SMILES for 3-bromopyridine-2-carboxylic acid;3-cyclopropylpyridine-2-carboxylic acid;methyl 3-bromopyridine-2-carboxylate;methyl 3-cyclopropylpyridine-2-carboxylate;methyl 3-ethenylpyridine-2-carboxylate is C=Cc1cccnc1C(=O)OC.COC(=O)c1ncccc1Br.COC(=O)c1ncccc1C1CC1.O=C(O)c1ncccc1Br.O=C(O)c1ncccc1C1CC1.

What is the InChIKey of 3-bromopyridine-2-carboxylic acid;3-cyclopropylpyridine-2-carboxylic acid;methyl 3-bromopyridine-2-carboxylate;methyl 3-cyclopropylpyridine-2-carboxylate;methyl 3-ethenylpyridine-2-carboxylate?

The InChIKey is JAISTILDAATELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2.2C9H9NO2.C7H6BrNO2.C6H4BrNO2/c1-13-10(12)9-8(7-4-5-7)3-2-6-11-9;11-9(12)8-7(6-3-4-6)2-1-5-10-8;1-3-7-5-4-6-10-8(7)9(11)12-2;1-11-7(10)6-5(8)3-2-4-9-6;7-4-2-1-3-8-5(4)6(9)10/h2-3,6-7H,4-5H2,1H3;1-2,5-6H,3-4H2,(H,11,12);3-6H,1H2,2H3;2-4H,1H3;1-3H,(H,9,10).

What are the key properties of 3-bromopyridine-2-carboxylic acid;3-cyclopropylpyridine-2-carboxylic acid;methyl 3-bromopyridine-2-carboxylate;methyl 3-cyclopropylpyridine-2-carboxylate;methyl 3-ethenylpyridine-2-carboxylate?

3-bromopyridine-2-carboxylic acid;3-cyclopropylpyridine-2-carboxylic acid;methyl 3-bromopyridine-2-carboxylate;methyl 3-cyclopropylpyridine-2-carboxylate;methyl 3-ethenylpyridine-2-carboxylate has a molecular weight of 921.60 g/mol, XLogP of 8.09, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromopyridine-2-carboxylic acid;3-cyclopropylpyridine-2-carboxylic acid;methyl 3-bromopyridine-2-carboxylate;methyl 3-cyclopropylpyridine-2-carboxylate;methyl 3-ethenylpyridine-2-carboxylate is sourced from PubChem (CID 158858402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).