2-(1H-benzimidazol-2-yl)ethyl 2-bromopropanoate;1H-benzimidazol-2-ylmethyl 2,2-dibromoacetate;3-(1H-benzimidazol-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2-bromo-2-methylpropanoate;1H-imidazol-2-ylmethyl 2-bromo-2-phenylacetate;2-(4-methylpiperazin-1-yl)ethyl 2,2,2-tribromoacetate;4-morpholin-4-ylbutyl 2,2-dibromoacetate;3-morpholin-4-ylpropyl 2,2-dibromoacetate;2-pyrrolidin-1-ylethyl 2,2-dibromopropanoate

C93H124Br15N15O20 — CID 163670892

About 2-(1H-benzimidazol-2-yl)ethyl 2-bromopropanoate;1H-benzimidazol-2-ylmethyl 2,2-dibromoacetate;3-(1H-benzimidazol-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2-bromo-2-methylpropanoate;1H-imidazol-2-ylmethyl 2-bromo-2-phenylacetate;2-(4-methylpiperazin-1-yl)ethyl 2,2,2-tribromoacetate;4-morpholin-4-ylbutyl 2,2-dibromoacetate;3-morpholin-4-ylpropyl 2,2-dibromoacetate;2-pyrrolidin-1-ylethyl 2,2-dibromopropanoate

2-(1H-benzimidazol-2-yl)ethyl 2-bromopropanoate;1H-benzimidazol-2-ylmethyl 2,2-dibromoacetate;3-(1H-benzimidazol-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2-bromo-2-methylpropanoate;1H-imidazol-2-ylmethyl 2-bromo-2-phenylacetate;2-(4-methylpiperazin-1-yl)ethyl 2,2,2-tribromoacetate;4-morpholin-4-ylbutyl 2,2-dibromoacetate;3-morpholin-4-ylpropyl 2,2-dibromoacetate;2-pyrrolidin-1-ylethyl 2,2-dibromopropanoate (PubChem CID 163670892) has the molecular formula C93H124Br15N15O20 and a molecular weight of 2970.66 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)ethyl 2-bromopropanoate;1H-benzimidazol-2-ylmethyl 2,2-dibromoacetate;3-(1H-benzimidazol-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2-bromo-2-methylpropanoate;1H-imidazol-2-ylmethyl 2-bromo-2-phenylacetate;2-(4-methylpiperazin-1-yl)ethyl 2,2,2-tribromoacetate;4-morpholin-4-ylbutyl 2,2-dibromoacetate;3-morpholin-4-ylpropyl 2,2-dibromoacetate;2-pyrrolidin-1-ylethyl 2,2-dibromopropanoate.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)ethyl 2-bromopropanoate;1H-benzimidazol-2-ylmethyl 2,2-dibromoacetate;3-(1H-benzimidazol-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2-bromo-2-methylpropanoate;1H-imidazol-2-ylmethyl 2-bromo-2-phenylacetate;2-(4-methylpiperazin-1-yl)ethyl 2,2,2-tribromoacetate;4-morpholin-4-ylbutyl 2,2-dibromoacetate;3-morpholin-4-ylpropyl 2,2-dibromoacetate;2-pyrrolidin-1-ylethyl 2,2-dibromopropanoate
• PubChem CID: 163670892
• Molecular Formula: C93H124Br15N15O20
• Molecular Weight: 2970.66 g/mol
• Exact Mass: 2954.69
• IUPAC Name: 2-(1H-benzimidazol-2-yl)ethyl 2-bromopropanoate;1H-benzimidazol-2-ylmethyl 2,2-dibromoacetate;3-(1H-benzimidazol-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2-bromo-2-methylpropanoate;1H-imidazol-2-ylmethyl 2-bromo-2-phenylacetate;2-(4-methylpiperazin-1-yl)ethyl 2,2,2-tribromoacetate;4-morpholin-4-ylbutyl 2,2-dibromoacetate;3-morpholin-4-ylpropyl 2,2-dibromoacetate;2-pyrrolidin-1-ylethyl 2,2-dibromopropanoate
• SMILES: CC(Br)(Br)C(=O)OCCN1CCCC1.CC(Br)C(=O)OCCCc1nc2ccccc2[nH]1.CC(Br)C(=O)OCCc1nc2ccccc2[nH]1.CC(C)(Br)C(=O)OCCN1C=NCC1.CN1CCN(CCOC(=O)C(Br)(Br)Br)CC1.O=C(OCCCCN1CCOCC1)C(Br)Br.O=C(OCCCN1CCOCC1)C(Br)Br.O=C(OCc1nc2ccccc2[nH]1)C(Br)Br.O=C(OCc1ncc[nH]1)C(Br)c1ccccc1
• InChI: InChI=1S/C13H15BrN2O2.C12H13BrN2O2.C12H11BrN2O2.C10H8Br2N2O2.C10H17Br2NO3.C9H15Br3N2O2.C9H15Br2NO3.C9H15Br2NO2.C9H15BrN2O2/c1-9(14)13(17)18-8-4-7-12-15-10-5-2-3-6-11(10)16-12;1-8(13)12(16)17-7-6-11-14-9-4-2-3-5-10(9)15-11;13-11(9-4-2-1-3-5-9)12(16)17-8-10-14-6-7-15-10;11-9(12)10(15)16-5-8-13-6-3-1-2-4-7(6)14-8;11-9(12)10(14)16-6-2-1-3-13-4-7-15-8-5-13;1-13-2-4-14(5-3-13)6-7-16-8(15)9(10,11)12;10-8(11)9(13)15-5-1-2-12-3-6-14-7-4-12;1-9(10,11)8(13)14-7-6-12-4-2-3-5-12;1-9(2,10)8(13)14-6-5-12-4-3-11-7-12/h2-3,5-6,9H,4,7-8H2,1H3,(H,15,16);2-5,8H,6-7H2,1H3,(H,14,15);1-7,11H,8H2,(H,14,15);1-4,9H,5H2,(H,13,14);9H,1-8H2;2-7H2,1H3;8H,1-7H2;2-7H2,1H3;7H,3-6H2,1-2H3
• InChIKey: JCKSSOYTAJIOMD-UHFFFAOYSA-N
• XLogP: 18.48
• TPSA: 401.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 38
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2970.66
LogP ≤ 5	18.48
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'}

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)ethyl 2-bromopropanoate;1H-benzimidazol-2-ylmethyl 2,2-dibromoacetate;3-(1H-benzimidazol-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2-bromo-2-methylpropanoate;1H-imidazol-2-ylmethyl 2-bromo-2-phenylacetate;2-(4-methylpiperazin-1-yl)ethyl 2,2,2-tribromoacetate;4-morpholin-4-ylbutyl 2,2-dibromoacetate;3-morpholin-4-ylpropyl 2,2-dibromoacetate;2-pyrrolidin-1-ylethyl 2,2-dibromopropanoate?

The IUPAC name of 2-(1H-benzimidazol-2-yl)ethyl 2-bromopropanoate;1H-benzimidazol-2-ylmethyl 2,2-dibromoacetate;3-(1H-benzimidazol-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2-bromo-2-methylpropanoate;1H-imidazol-2-ylmethyl 2-bromo-2-phenylacetate;2-(4-methylpiperazin-1-yl)ethyl 2,2,2-tribromoacetate;4-morpholin-4-ylbutyl 2,2-dibromoacetate;3-morpholin-4-ylpropyl 2,2-dibromoacetate;2-pyrrolidin-1-ylethyl 2,2-dibromopropanoate (CID 163670892) is 2-(1H-benzimidazol-2-yl)ethyl 2-bromopropanoate;1H-benzimidazol-2-ylmethyl 2,2-dibromoacetate;3-(1H-benzimidazol-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2-bromo-2-methylpropanoate;1H-imidazol-2-ylmethyl 2-bromo-2-phenylacetate;2-(4-methylpiperazin-1-yl)ethyl 2,2,2-tribromoacetate;4-morpholin-4-ylbutyl 2,2-dibromoacetate;3-morpholin-4-ylpropyl 2,2-dibromoacetate;2-pyrrolidin-1-ylethyl 2,2-dibromopropanoate.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)ethyl 2-bromopropanoate;1H-benzimidazol-2-ylmethyl 2,2-dibromoacetate;3-(1H-benzimidazol-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2-bromo-2-methylpropanoate;1H-imidazol-2-ylmethyl 2-bromo-2-phenylacetate;2-(4-methylpiperazin-1-yl)ethyl 2,2,2-tribromoacetate;4-morpholin-4-ylbutyl 2,2-dibromoacetate;3-morpholin-4-ylpropyl 2,2-dibromoacetate;2-pyrrolidin-1-ylethyl 2,2-dibromopropanoate?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)ethyl 2-bromopropanoate;1H-benzimidazol-2-ylmethyl 2,2-dibromoacetate;3-(1H-benzimidazol-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2-bromo-2-methylpropanoate;1H-imidazol-2-ylmethyl 2-bromo-2-phenylacetate;2-(4-methylpiperazin-1-yl)ethyl 2,2,2-tribromoacetate;4-morpholin-4-ylbutyl 2,2-dibromoacetate;3-morpholin-4-ylpropyl 2,2-dibromoacetate;2-pyrrolidin-1-ylethyl 2,2-dibromopropanoate is CC(Br)(Br)C(=O)OCCN1CCCC1.CC(Br)C(=O)OCCCc1nc2ccccc2[nH]1.CC(Br)C(=O)OCCc1nc2ccccc2[nH]1.CC(C)(Br)C(=O)OCCN1C=NCC1.CN1CCN(CCOC(=O)C(Br)(Br)Br)CC1.O=C(OCCCCN1CCOCC1)C(Br)Br.O=C(OCCCN1CCOCC1)C(Br)Br.O=C(OCc1nc2ccccc2[nH]1)C(Br)Br.O=C(OCc1ncc[nH]1)C(Br)c1ccccc1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)ethyl 2-bromopropanoate;1H-benzimidazol-2-ylmethyl 2,2-dibromoacetate;3-(1H-benzimidazol-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2-bromo-2-methylpropanoate;1H-imidazol-2-ylmethyl 2-bromo-2-phenylacetate;2-(4-methylpiperazin-1-yl)ethyl 2,2,2-tribromoacetate;4-morpholin-4-ylbutyl 2,2-dibromoacetate;3-morpholin-4-ylpropyl 2,2-dibromoacetate;2-pyrrolidin-1-ylethyl 2,2-dibromopropanoate?

The InChIKey is JCKSSOYTAJIOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2.C12H13BrN2O2.C12H11BrN2O2.C10H8Br2N2O2.C10H17Br2NO3.C9H15Br3N2O2.C9H15Br2NO3.C9H15Br2NO2.C9H15BrN2O2/c1-9(14)13(17)18-8-4-7-12-15-10-5-2-3-6-11(10)16-12;1-8(13)12(16)17-7-6-11-14-9-4-2-3-5-10(9)15-11;13-11(9-4-2-1-3-5-9)12(16)17-8-10-14-6-7-15-10;11-9(12)10(15)16-5-8-13-6-3-1-2-4-7(6)14-8;11-9(12)10(14)16-6-2-1-3-13-4-7-15-8-5-13;1-13-2-4-14(5-3-13)6-7-16-8(15)9(10,11)12;10-8(11)9(13)15-5-1-2-12-3-6-14-7-4-12;1-9(10,11)8(13)14-7-6-12-4-2-3-5-12;1-9(2,10)8(13)14-6-5-12-4-3-11-7-12/h2-3,5-6,9H,4,7-8H2,1H3,(H,15,16);2-5,8H,6-7H2,1H3,(H,14,15);1-7,11H,8H2,(H,14,15);1-4,9H,5H2,(H,13,14);9H,1-8H2;2-7H2,1H3;8H,1-7H2;2-7H2,1H3;7H,3-6H2,1-2H3.

What are the key properties of 2-(1H-benzimidazol-2-yl)ethyl 2-bromopropanoate;1H-benzimidazol-2-ylmethyl 2,2-dibromoacetate;3-(1H-benzimidazol-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2-bromo-2-methylpropanoate;1H-imidazol-2-ylmethyl 2-bromo-2-phenylacetate;2-(4-methylpiperazin-1-yl)ethyl 2,2,2-tribromoacetate;4-morpholin-4-ylbutyl 2,2-dibromoacetate;3-morpholin-4-ylpropyl 2,2-dibromoacetate;2-pyrrolidin-1-ylethyl 2,2-dibromopropanoate?

2-(1H-benzimidazol-2-yl)ethyl 2-bromopropanoate;1H-benzimidazol-2-ylmethyl 2,2-dibromoacetate;3-(1H-benzimidazol-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2-bromo-2-methylpropanoate;1H-imidazol-2-ylmethyl 2-bromo-2-phenylacetate;2-(4-methylpiperazin-1-yl)ethyl 2,2,2-tribromoacetate;4-morpholin-4-ylbutyl 2,2-dibromoacetate;3-morpholin-4-ylpropyl 2,2-dibromoacetate;2-pyrrolidin-1-ylethyl 2,2-dibromopropanoate has a molecular weight of 2970.66 g/mol, XLogP of 18.48, 38 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-bromopropanoate;1H-benzimidazol-2-ylmethyl 2,2-dibromoacetate;3-(1H-benzimidazol-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2-bromo-2-methylpropanoate;1H-imidazol-2-ylmethyl 2-bromo-2-phenylacetate;2-(4-methylpiperazin-1-yl)ethyl 2,2,2-tribromoacetate;4-morpholin-4-ylbutyl 2,2-dibromoacetate;3-morpholin-4-ylpropyl 2,2-dibromoacetate;2-pyrrolidin-1-ylethyl 2,2-dibromopropanoate is sourced from PubChem (CID 163670892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).