5-bromo-N,N-diethylpyridine-3-carboxamide;5-bromo-2-isocyanopyridine;4-bromo-1-methylimidazole;5-bromopyridine-3-carboxylic acid;6-bromopyridine-2-carboxylic acid;5-bromopyrimidine;2-bromo-1,3-thiazole;5-bromothiophene-2-sulfonamide;tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylspiro[chromene-2,4'-piperidine]

C100H114BBr8N15O16S3 — CID 159329864

About 5-bromo-N,N-diethylpyridine-3-carboxamide;5-bromo-2-isocyanopyridine;4-bromo-1-methylimidazole;5-bromopyridine-3-carboxylic acid;6-bromopyridine-2-carboxylic acid;5-bromopyrimidine;2-bromo-1,3-thiazole;5-bromothiophene-2-sulfonamide;tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylspiro[chromene-2,4'-piperidine]

5-bromo-N,N-diethylpyridine-3-carboxamide;5-bromo-2-isocyanopyridine;4-bromo-1-methylimidazole;5-bromopyridine-3-carboxylic acid;6-bromopyridine-2-carboxylic acid;5-bromopyrimidine;2-bromo-1,3-thiazole;5-bromothiophene-2-sulfonamide;tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylspiro[chromene-2,4'-piperidine] (PubChem CID 159329864) has the molecular formula C100H114BBr8N15O16S3 and a molecular weight of 2528.35 g/mol. Its IUPAC name is 5-bromo-N,N-diethylpyridine-3-carboxamide;5-bromo-2-isocyanopyridine;4-bromo-1-methylimidazole;5-bromopyridine-3-carboxylic acid;6-bromopyridine-2-carboxylic acid;5-bromopyrimidine;2-bromo-1,3-thiazole;5-bromothiophene-2-sulfonamide;tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylspiro[chromene-2,4'-piperidine].

Molecular Properties

• Compound Name: 5-bromo-N,N-diethylpyridine-3-carboxamide;5-bromo-2-isocyanopyridine;4-bromo-1-methylimidazole;5-bromopyridine-3-carboxylic acid;6-bromopyridine-2-carboxylic acid;5-bromopyrimidine;2-bromo-1,3-thiazole;5-bromothiophene-2-sulfonamide;tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylspiro[chromene-2,4'-piperidine]
• PubChem CID: 159329864
• Molecular Formula: C100H114BBr8N15O16S3
• Molecular Weight: 2528.35 g/mol
• Exact Mass: 2519.13
• IUPAC Name: 5-bromo-N,N-diethylpyridine-3-carboxamide;5-bromo-2-isocyanopyridine;4-bromo-1-methylimidazole;5-bromopyridine-3-carboxylic acid;6-bromopyridine-2-carboxylic acid;5-bromopyrimidine;2-bromo-1,3-thiazole;5-bromothiophene-2-sulfonamide;tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylspiro[chromene-2,4'-piperidine]
• SMILES: Brc1cncnc1.Brc1nccs1.CC(C)(C)OC(=O)N1CCC2(C=C(B3OC(C)(C)C(C)(C)O3)c3ccccc3O2)CC1.CC1=CC2(CCN(C(=O)OC(C)(C)C)CC2)Oc2ccccc21.CC1=CC2(CCNCC2)Oc2ccccc21.CCN(CC)C(=O)c1cncc(Br)c1.Cn1cnc(Br)c1.NS(=O)(=O)c1ccc(Br)s1.O=C(O)c1cccc(Br)n1.O=C(O)c1cncc(Br)c1.[C-]#[N+]c1ccc(Br)cn1
• InChI: InChI=1S/C24H34BNO5.C19H25NO3.C14H17NO.C10H13BrN2O.C6H3BrN2.2C6H4BrNO2.C4H5BrN2.C4H3BrN2.C4H4BrNO2S2.C3H2BrNS/c1-21(2,3)29-20(27)26-14-12-24(13-15-26)16-18(17-10-8-9-11-19(17)28-24)25-30-22(4,5)23(6,7)31-25;1-14-13-19(22-16-8-6-5-7-15(14)16)9-11-20(12-10-19)17(21)23-18(2,3)4;1-11-10-14(6-8-15-9-7-14)16-13-5-3-2-4-12(11)13;1-3-13(4-2)10(14)8-5-9(11)7-12-6-8;1-8-6-3-2-5(7)4-9-6;7-5-1-4(6(9)10)2-8-3-5;7-5-3-1-2-4(8-5)6(9)10;1-7-2-4(5)6-3-7;5-4-1-6-3-7-2-4;5-3-1-2-4(9-3)10(6,7)8;4-3-5-1-2-6-3/h8-11,16H,12-15H2,1-7H3;5-8,13H,9-12H2,1-4H3;2-5,10,15H,6-9H2,1H3;5-7H,3-4H2,1-2H3;2-4H;2*1-3H,(H,9,10);2-3H,1H3;1-3H;1-2H,(H2,6,7,8);1-2H
• InChIKey: LEVNACAQIAHEKK-UHFFFAOYSA-N
• XLogP: 25.01
• TPSA: 384.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 7
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2528.35
LogP ≤ 5	25.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-N,N-diethylpyridine-3-carboxamide;5-bromo-2-isocyanopyridine;4-bromo-1-methylimidazole;5-bromopyridine-3-carboxylic acid;6-bromopyridine-2-carboxylic acid;5-bromopyrimidine;2-bromo-1,3-thiazole;5-bromothiophene-2-sulfonamide;tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylspiro[chromene-2,4'-piperidine]?

The IUPAC name of 5-bromo-N,N-diethylpyridine-3-carboxamide;5-bromo-2-isocyanopyridine;4-bromo-1-methylimidazole;5-bromopyridine-3-carboxylic acid;6-bromopyridine-2-carboxylic acid;5-bromopyrimidine;2-bromo-1,3-thiazole;5-bromothiophene-2-sulfonamide;tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylspiro[chromene-2,4'-piperidine] (CID 159329864) is 5-bromo-N,N-diethylpyridine-3-carboxamide;5-bromo-2-isocyanopyridine;4-bromo-1-methylimidazole;5-bromopyridine-3-carboxylic acid;6-bromopyridine-2-carboxylic acid;5-bromopyrimidine;2-bromo-1,3-thiazole;5-bromothiophene-2-sulfonamide;tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylspiro[chromene-2,4'-piperidine].

What is the SMILES notation for 5-bromo-N,N-diethylpyridine-3-carboxamide;5-bromo-2-isocyanopyridine;4-bromo-1-methylimidazole;5-bromopyridine-3-carboxylic acid;6-bromopyridine-2-carboxylic acid;5-bromopyrimidine;2-bromo-1,3-thiazole;5-bromothiophene-2-sulfonamide;tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylspiro[chromene-2,4'-piperidine]?

The canonical SMILES for 5-bromo-N,N-diethylpyridine-3-carboxamide;5-bromo-2-isocyanopyridine;4-bromo-1-methylimidazole;5-bromopyridine-3-carboxylic acid;6-bromopyridine-2-carboxylic acid;5-bromopyrimidine;2-bromo-1,3-thiazole;5-bromothiophene-2-sulfonamide;tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylspiro[chromene-2,4'-piperidine] is Brc1cncnc1.Brc1nccs1.CC(C)(C)OC(=O)N1CCC2(C=C(B3OC(C)(C)C(C)(C)O3)c3ccccc3O2)CC1.CC1=CC2(CCN(C(=O)OC(C)(C)C)CC2)Oc2ccccc21.CC1=CC2(CCNCC2)Oc2ccccc21.CCN(CC)C(=O)c1cncc(Br)c1.Cn1cnc(Br)c1.NS(=O)(=O)c1ccc(Br)s1.O=C(O)c1cccc(Br)n1.O=C(O)c1cncc(Br)c1.[C-]#[N+]c1ccc(Br)cn1.

What is the InChIKey of 5-bromo-N,N-diethylpyridine-3-carboxamide;5-bromo-2-isocyanopyridine;4-bromo-1-methylimidazole;5-bromopyridine-3-carboxylic acid;6-bromopyridine-2-carboxylic acid;5-bromopyrimidine;2-bromo-1,3-thiazole;5-bromothiophene-2-sulfonamide;tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylspiro[chromene-2,4'-piperidine]?

The InChIKey is LEVNACAQIAHEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BNO5.C19H25NO3.C14H17NO.C10H13BrN2O.C6H3BrN2.2C6H4BrNO2.C4H5BrN2.C4H3BrN2.C4H4BrNO2S2.C3H2BrNS/c1-21(2,3)29-20(27)26-14-12-24(13-15-26)16-18(17-10-8-9-11-19(17)28-24)25-30-22(4,5)23(6,7)31-25;1-14-13-19(22-16-8-6-5-7-15(14)16)9-11-20(12-10-19)17(21)23-18(2,3)4;1-11-10-14(6-8-15-9-7-14)16-13-5-3-2-4-12(11)13;1-3-13(4-2)10(14)8-5-9(11)7-12-6-8;1-8-6-3-2-5(7)4-9-6;7-5-1-4(6(9)10)2-8-3-5;7-5-3-1-2-4(8-5)6(9)10;1-7-2-4(5)6-3-7;5-4-1-6-3-7-2-4;5-3-1-2-4(9-3)10(6,7)8;4-3-5-1-2-6-3/h8-11,16H,12-15H2,1-7H3;5-8,13H,9-12H2,1-4H3;2-5,10,15H,6-9H2,1H3;5-7H,3-4H2,1-2H3;2-4H;2*1-3H,(H,9,10);2-3H,1H3;1-3H;1-2H,(H2,6,7,8);1-2H.

What are the key properties of 5-bromo-N,N-diethylpyridine-3-carboxamide;5-bromo-2-isocyanopyridine;4-bromo-1-methylimidazole;5-bromopyridine-3-carboxylic acid;6-bromopyridine-2-carboxylic acid;5-bromopyrimidine;2-bromo-1,3-thiazole;5-bromothiophene-2-sulfonamide;tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylspiro[chromene-2,4'-piperidine]?

5-bromo-N,N-diethylpyridine-3-carboxamide;5-bromo-2-isocyanopyridine;4-bromo-1-methylimidazole;5-bromopyridine-3-carboxylic acid;6-bromopyridine-2-carboxylic acid;5-bromopyrimidine;2-bromo-1,3-thiazole;5-bromothiophene-2-sulfonamide;tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylspiro[chromene-2,4'-piperidine] has a molecular weight of 2528.35 g/mol, XLogP of 25.01, 7 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N,N-diethylpyridine-3-carboxamide;5-bromo-2-isocyanopyridine;4-bromo-1-methylimidazole;5-bromopyridine-3-carboxylic acid;6-bromopyridine-2-carboxylic acid;5-bromopyrimidine;2-bromo-1,3-thiazole;5-bromothiophene-2-sulfonamide;tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylspiro[chromene-2,4'-piperidine] is sourced from PubChem (CID 159329864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).