2-(1H-benzimidazol-2-yl)ethyl 2,2,2-tribromoacetate;1H-benzimidazol-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-2-yl)propyl 2,2,2-tribromoacetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;(4-methyl-2,3-dihydro-1H-pyrrol-5-yl)methyl 2-bromo-2-phenylacetate;(2-methylpyrazol-3-yl)methyl 2-bromo-2-phenylacetate;2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate

C94H112Br14N12O22S — CID 163572090

About 2-(1H-benzimidazol-2-yl)ethyl 2,2,2-tribromoacetate;1H-benzimidazol-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-2-yl)propyl 2,2,2-tribromoacetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;(4-methyl-2,3-dihydro-1H-pyrrol-5-yl)methyl 2-bromo-2-phenylacetate;(2-methylpyrazol-3-yl)methyl 2-bromo-2-phenylacetate;2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate

2-(1H-benzimidazol-2-yl)ethyl 2,2,2-tribromoacetate;1H-benzimidazol-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-2-yl)propyl 2,2,2-tribromoacetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;(4-methyl-2,3-dihydro-1H-pyrrol-5-yl)methyl 2-bromo-2-phenylacetate;(2-methylpyrazol-3-yl)methyl 2-bromo-2-phenylacetate;2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate (PubChem CID 163572090) has the molecular formula C94H112Br14N12O22S and a molecular weight of 2912.71 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)ethyl 2,2,2-tribromoacetate;1H-benzimidazol-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-2-yl)propyl 2,2,2-tribromoacetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;(4-methyl-2,3-dihydro-1H-pyrrol-5-yl)methyl 2-bromo-2-phenylacetate;(2-methylpyrazol-3-yl)methyl 2-bromo-2-phenylacetate;2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)ethyl 2,2,2-tribromoacetate;1H-benzimidazol-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-2-yl)propyl 2,2,2-tribromoacetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;(4-methyl-2,3-dihydro-1H-pyrrol-5-yl)methyl 2-bromo-2-phenylacetate;(2-methylpyrazol-3-yl)methyl 2-bromo-2-phenylacetate;2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate
• PubChem CID: 163572090
• Molecular Formula: C94H112Br14N12O22S
• Molecular Weight: 2912.71 g/mol
• Exact Mass: 2897.63
• IUPAC Name: 2-(1H-benzimidazol-2-yl)ethyl 2,2,2-tribromoacetate;1H-benzimidazol-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-2-yl)propyl 2,2,2-tribromoacetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;(4-methyl-2,3-dihydro-1H-pyrrol-5-yl)methyl 2-bromo-2-phenylacetate;(2-methylpyrazol-3-yl)methyl 2-bromo-2-phenylacetate;2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate
• SMILES: CC(=O)C(C)(Br)C(=O)OCCN1CCCCC1.CC(=O)C(C)(Br)C(=O)OCCN1CCOCC1.CC(=O)C(C)(Br)C(=O)OCCN1CCS(=O)(=O)CC1.CC1=C(COC(=O)C(Br)c2ccccc2)NCC1.Cn1nccc1COC(=O)C(Br)c1ccccc1.O=C(OCCCc1nc2ccccc2[nH]1)C(Br)(Br)Br.O=C(OCCc1nc2ccccc2[nH]1)C(Br)(Br)Br.O=C(OCc1nc2ccccc2[nH]1)C(Br)(Br)Br
• InChI: InChI=1S/C14H16BrNO2.C13H13BrN2O2.C12H11Br3N2O2.C12H20BrNO3.C11H9Br3N2O2.C11H18BrNO5S.C11H18BrNO4.C10H7Br3N2O2/c1-10-7-8-16-12(10)9-18-14(17)13(15)11-5-3-2-4-6-11;1-16-11(7-8-15-16)9-18-13(17)12(14)10-5-3-2-4-6-10;13-12(14,15)11(18)19-7-3-6-10-16-8-4-1-2-5-9(8)17-10;1-10(15)12(2,13)11(16)17-9-8-14-6-4-3-5-7-14;12-11(13,14)10(17)18-6-5-9-15-7-3-1-2-4-8(7)16-9;1-9(14)11(2,12)10(15)18-6-3-13-4-7-19(16,17)8-5-13;1-9(14)11(2,12)10(15)17-8-5-13-3-6-16-7-4-13;11-10(12,13)9(16)17-5-8-14-6-3-1-2-4-7(6)15-8/h2-6,13,16H,7-9H2,1H3;2-8,12H,9H2,1H3;1-2,4-5H,3,6-7H2,(H,16,17);3-9H2,1-2H3;1-4H,5-6H2,(H,15,16);3-8H2,1-2H3;3-8H2,1-2H3;1-4H,5H2,(H,14,15)
• InChIKey: GAGIUPANSMUMDZ-UHFFFAOYSA-N
• XLogP: 18.71
• TPSA: 430.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 32
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2912.71
LogP ≤ 5	18.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)ethyl 2,2,2-tribromoacetate;1H-benzimidazol-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-2-yl)propyl 2,2,2-tribromoacetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;(4-methyl-2,3-dihydro-1H-pyrrol-5-yl)methyl 2-bromo-2-phenylacetate;(2-methylpyrazol-3-yl)methyl 2-bromo-2-phenylacetate;2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate?

The IUPAC name of 2-(1H-benzimidazol-2-yl)ethyl 2,2,2-tribromoacetate;1H-benzimidazol-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-2-yl)propyl 2,2,2-tribromoacetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;(4-methyl-2,3-dihydro-1H-pyrrol-5-yl)methyl 2-bromo-2-phenylacetate;(2-methylpyrazol-3-yl)methyl 2-bromo-2-phenylacetate;2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate (CID 163572090) is 2-(1H-benzimidazol-2-yl)ethyl 2,2,2-tribromoacetate;1H-benzimidazol-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-2-yl)propyl 2,2,2-tribromoacetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;(4-methyl-2,3-dihydro-1H-pyrrol-5-yl)methyl 2-bromo-2-phenylacetate;(2-methylpyrazol-3-yl)methyl 2-bromo-2-phenylacetate;2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)ethyl 2,2,2-tribromoacetate;1H-benzimidazol-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-2-yl)propyl 2,2,2-tribromoacetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;(4-methyl-2,3-dihydro-1H-pyrrol-5-yl)methyl 2-bromo-2-phenylacetate;(2-methylpyrazol-3-yl)methyl 2-bromo-2-phenylacetate;2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)ethyl 2,2,2-tribromoacetate;1H-benzimidazol-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-2-yl)propyl 2,2,2-tribromoacetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;(4-methyl-2,3-dihydro-1H-pyrrol-5-yl)methyl 2-bromo-2-phenylacetate;(2-methylpyrazol-3-yl)methyl 2-bromo-2-phenylacetate;2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate is CC(=O)C(C)(Br)C(=O)OCCN1CCCCC1.CC(=O)C(C)(Br)C(=O)OCCN1CCOCC1.CC(=O)C(C)(Br)C(=O)OCCN1CCS(=O)(=O)CC1.CC1=C(COC(=O)C(Br)c2ccccc2)NCC1.Cn1nccc1COC(=O)C(Br)c1ccccc1.O=C(OCCCc1nc2ccccc2[nH]1)C(Br)(Br)Br.O=C(OCCc1nc2ccccc2[nH]1)C(Br)(Br)Br.O=C(OCc1nc2ccccc2[nH]1)C(Br)(Br)Br.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)ethyl 2,2,2-tribromoacetate;1H-benzimidazol-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-2-yl)propyl 2,2,2-tribromoacetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;(4-methyl-2,3-dihydro-1H-pyrrol-5-yl)methyl 2-bromo-2-phenylacetate;(2-methylpyrazol-3-yl)methyl 2-bromo-2-phenylacetate;2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate?

The InChIKey is GAGIUPANSMUMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2.C13H13BrN2O2.C12H11Br3N2O2.C12H20BrNO3.C11H9Br3N2O2.C11H18BrNO5S.C11H18BrNO4.C10H7Br3N2O2/c1-10-7-8-16-12(10)9-18-14(17)13(15)11-5-3-2-4-6-11;1-16-11(7-8-15-16)9-18-13(17)12(14)10-5-3-2-4-6-10;13-12(14,15)11(18)19-7-3-6-10-16-8-4-1-2-5-9(8)17-10;1-10(15)12(2,13)11(16)17-9-8-14-6-4-3-5-7-14;12-11(13,14)10(17)18-6-5-9-15-7-3-1-2-4-8(7)16-9;1-9(14)11(2,12)10(15)18-6-3-13-4-7-19(16,17)8-5-13;1-9(14)11(2,12)10(15)17-8-5-13-3-6-16-7-4-13;11-10(12,13)9(16)17-5-8-14-6-3-1-2-4-7(6)15-8/h2-6,13,16H,7-9H2,1H3;2-8,12H,9H2,1H3;1-2,4-5H,3,6-7H2,(H,16,17);3-9H2,1-2H3;1-4H,5-6H2,(H,15,16);3-8H2,1-2H3;3-8H2,1-2H3;1-4H,5H2,(H,14,15).

What are the key properties of 2-(1H-benzimidazol-2-yl)ethyl 2,2,2-tribromoacetate;1H-benzimidazol-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-2-yl)propyl 2,2,2-tribromoacetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;(4-methyl-2,3-dihydro-1H-pyrrol-5-yl)methyl 2-bromo-2-phenylacetate;(2-methylpyrazol-3-yl)methyl 2-bromo-2-phenylacetate;2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate?

2-(1H-benzimidazol-2-yl)ethyl 2,2,2-tribromoacetate;1H-benzimidazol-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-2-yl)propyl 2,2,2-tribromoacetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;(4-methyl-2,3-dihydro-1H-pyrrol-5-yl)methyl 2-bromo-2-phenylacetate;(2-methylpyrazol-3-yl)methyl 2-bromo-2-phenylacetate;2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate has a molecular weight of 2912.71 g/mol, XLogP of 18.71, 32 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)ethyl 2,2,2-tribromoacetate;1H-benzimidazol-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-2-yl)propyl 2,2,2-tribromoacetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;(4-methyl-2,3-dihydro-1H-pyrrol-5-yl)methyl 2-bromo-2-phenylacetate;(2-methylpyrazol-3-yl)methyl 2-bromo-2-phenylacetate;2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate is sourced from PubChem (CID 163572090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).