(2-acetyl-1-methylimidazol-4-yl)-chloroazanide;(5-acetyl-1-methylpyrrol-3-yl)-chloroazanide;benzotriazol-1-yl 1,4-dimethylimidazole-2-carboxylate;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;bis(1,4-dimethylpyrrole-2-carboxylic acid);1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone

C65H71Cl2N21O16-2 — CID 161126619

About (2-acetyl-1-methylimidazol-4-yl)-chloroazanide;(5-acetyl-1-methylpyrrol-3-yl)-chloroazanide;benzotriazol-1-yl 1,4-dimethylimidazole-2-carboxylate;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;bis(1,4-dimethylpyrrole-2-carboxylic acid);1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone

(2-acetyl-1-methylimidazol-4-yl)-chloroazanide;(5-acetyl-1-methylpyrrol-3-yl)-chloroazanide;benzotriazol-1-yl 1,4-dimethylimidazole-2-carboxylate;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;bis(1,4-dimethylpyrrole-2-carboxylic acid);1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone (PubChem CID 161126619) has the molecular formula C65H71Cl2N21O16-2 and a molecular weight of 1473.32 g/mol. Its IUPAC name is (2-acetyl-1-methylimidazol-4-yl)-chloroazanide;(5-acetyl-1-methylpyrrol-3-yl)-chloroazanide;benzotriazol-1-yl 1,4-dimethylimidazole-2-carboxylate;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;bis(1,4-dimethylpyrrole-2-carboxylic acid);1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone.

Molecular Properties

• Compound Name: (2-acetyl-1-methylimidazol-4-yl)-chloroazanide;(5-acetyl-1-methylpyrrol-3-yl)-chloroazanide;benzotriazol-1-yl 1,4-dimethylimidazole-2-carboxylate;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;bis(1,4-dimethylpyrrole-2-carboxylic acid);1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone
• PubChem CID: 161126619
• Molecular Formula: C65H71Cl2N21O16-2
• Molecular Weight: 1473.32 g/mol
• Exact Mass: 1471.48
• IUPAC Name: (2-acetyl-1-methylimidazol-4-yl)-chloroazanide;(5-acetyl-1-methylpyrrol-3-yl)-chloroazanide;benzotriazol-1-yl 1,4-dimethylimidazole-2-carboxylate;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;bis(1,4-dimethylpyrrole-2-carboxylic acid);1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone
• SMILES: CC(=O)c1cc([N+](=O)[O-])cn1C.CC(=O)c1cc([N-]Cl)cn1C.CC(=O)c1nc([N+](=O)[O-])cn1C.CC(=O)c1nc([N-]Cl)cn1C.Cc1cc(C(=O)O)n(C)c1.Cc1cc(C(=O)O)n(C)c1.Cc1cc(C(=O)On2nnc3ccccc32)n(C)c1.Cc1cn(C)c(C(=O)On2nnc3ccccc32)n1
• InChI: InChI=1S/C13H12N4O2.C12H11N5O2.C7H8ClN2O.C7H8N2O3.2C7H9NO2.C6H7ClN3O.C6H7N3O3/c1-9-7-12(16(2)8-9)13(18)19-17-11-6-4-3-5-10(11)14-15-17;1-8-7-16(2)11(13-8)12(18)19-17-10-6-4-3-5-9(10)14-15-17;1-5(11)7-3-6(9-8)4-10(7)2;1-5(10)7-3-6(9(11)12)4-8(7)2;2*1-5-3-6(7(9)10)8(2)4-5;1-4(11)6-8-5(9-7)3-10(6)2;1-4(10)6-7-5(9(11)12)3-8(6)2/h3-8H,1-2H3;3-7H,1-2H3;3-4H,1-2H3;3-4H,1-2H3;2*3-4H,1-2H3,(H,9,10);3H,1-2H3;3H,1-2H3/q;;-1;;;;-1
• InChIKey: ULQIGBGEYPQDBU-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 449.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1473.32
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-1-methylimidazol-4-yl)-chloroazanide;(5-acetyl-1-methylpyrrol-3-yl)-chloroazanide;benzotriazol-1-yl 1,4-dimethylimidazole-2-carboxylate;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;bis(1,4-dimethylpyrrole-2-carboxylic acid);1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone?

The IUPAC name of (2-acetyl-1-methylimidazol-4-yl)-chloroazanide;(5-acetyl-1-methylpyrrol-3-yl)-chloroazanide;benzotriazol-1-yl 1,4-dimethylimidazole-2-carboxylate;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;bis(1,4-dimethylpyrrole-2-carboxylic acid);1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone (CID 161126619) is (2-acetyl-1-methylimidazol-4-yl)-chloroazanide;(5-acetyl-1-methylpyrrol-3-yl)-chloroazanide;benzotriazol-1-yl 1,4-dimethylimidazole-2-carboxylate;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;bis(1,4-dimethylpyrrole-2-carboxylic acid);1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone.

What is the SMILES notation for (2-acetyl-1-methylimidazol-4-yl)-chloroazanide;(5-acetyl-1-methylpyrrol-3-yl)-chloroazanide;benzotriazol-1-yl 1,4-dimethylimidazole-2-carboxylate;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;bis(1,4-dimethylpyrrole-2-carboxylic acid);1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone?

The canonical SMILES for (2-acetyl-1-methylimidazol-4-yl)-chloroazanide;(5-acetyl-1-methylpyrrol-3-yl)-chloroazanide;benzotriazol-1-yl 1,4-dimethylimidazole-2-carboxylate;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;bis(1,4-dimethylpyrrole-2-carboxylic acid);1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone is CC(=O)c1cc([N+](=O)[O-])cn1C.CC(=O)c1cc([N-]Cl)cn1C.CC(=O)c1nc([N+](=O)[O-])cn1C.CC(=O)c1nc([N-]Cl)cn1C.Cc1cc(C(=O)O)n(C)c1.Cc1cc(C(=O)O)n(C)c1.Cc1cc(C(=O)On2nnc3ccccc32)n(C)c1.Cc1cn(C)c(C(=O)On2nnc3ccccc32)n1.

What is the InChIKey of (2-acetyl-1-methylimidazol-4-yl)-chloroazanide;(5-acetyl-1-methylpyrrol-3-yl)-chloroazanide;benzotriazol-1-yl 1,4-dimethylimidazole-2-carboxylate;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;bis(1,4-dimethylpyrrole-2-carboxylic acid);1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone?

The InChIKey is ULQIGBGEYPQDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2.C12H11N5O2.C7H8ClN2O.C7H8N2O3.2C7H9NO2.C6H7ClN3O.C6H7N3O3/c1-9-7-12(16(2)8-9)13(18)19-17-11-6-4-3-5-10(11)14-15-17;1-8-7-16(2)11(13-8)12(18)19-17-10-6-4-3-5-9(10)14-15-17;1-5(11)7-3-6(9-8)4-10(7)2;1-5(10)7-3-6(9(11)12)4-8(7)2;2*1-5-3-6(7(9)10)8(2)4-5;1-4(11)6-8-5(9-7)3-10(6)2;1-4(10)6-7-5(9(11)12)3-8(6)2/h3-8H,1-2H3;3-7H,1-2H3;3-4H,1-2H3;3-4H,1-2H3;2*3-4H,1-2H3,(H,9,10);3H,1-2H3;3H,1-2H3/q;;-1;;;;-1;.

What are the key properties of (2-acetyl-1-methylimidazol-4-yl)-chloroazanide;(5-acetyl-1-methylpyrrol-3-yl)-chloroazanide;benzotriazol-1-yl 1,4-dimethylimidazole-2-carboxylate;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;bis(1,4-dimethylpyrrole-2-carboxylic acid);1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone?

(2-acetyl-1-methylimidazol-4-yl)-chloroazanide;(5-acetyl-1-methylpyrrol-3-yl)-chloroazanide;benzotriazol-1-yl 1,4-dimethylimidazole-2-carboxylate;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;bis(1,4-dimethylpyrrole-2-carboxylic acid);1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone has a molecular weight of 1473.32 g/mol, XLogP of 9.99, 14 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2-acetyl-1-methylimidazol-4-yl)-chloroazanide;(5-acetyl-1-methylpyrrol-3-yl)-chloroazanide;benzotriazol-1-yl 1,4-dimethylimidazole-2-carboxylate;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;bis(1,4-dimethylpyrrole-2-carboxylic acid);1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone is sourced from PubChem (CID 161126619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).