lithium;amino(hydroxy)azanide;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-2-isocyanoethenyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;methane;prop-2-enenitrile

C52H56BrLiN14O9 — CID 159757537

About lithium;amino(hydroxy)azanide;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-2-isocyanoethenyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;methane;prop-2-enenitrile

lithium;amino(hydroxy)azanide;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-2-isocyanoethenyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;methane;prop-2-enenitrile (PubChem CID 159757537) has the molecular formula C52H56BrLiN14O9 and a molecular weight of 1107.95 g/mol. Its IUPAC name is lithium;amino(hydroxy)azanide;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-2-isocyanoethenyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;methane;prop-2-enenitrile.

Molecular Properties

• Compound Name: lithium;amino(hydroxy)azanide;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-2-isocyanoethenyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;methane;prop-2-enenitrile
• PubChem CID: 159757537
• Molecular Formula: C52H56BrLiN14O9
• Molecular Weight: 1107.95 g/mol
• Exact Mass: 1106.37
• IUPAC Name: lithium;amino(hydroxy)azanide;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-2-isocyanoethenyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;methane;prop-2-enenitrile
• SMILES: C.C.C=CC#N.CCOC(=O)c1cnc2ccc(Br)cn12.N[N-]O.[C-]#[N+]/C=C/c1ccc2ncc(C(=O)OCC)n2c1.[C-]#[N+]CCc1ccc2ncc(C(=O)O)n2c1.[C-]#[N+]CCc1ccc2ncc(C(=O)OCC)n2c1.[Li+]
• InChI: InChI=1S/C13H13N3O2.C13H11N3O2.C11H9N3O2.C10H9BrN2O2.C3H3N.2CH4.Li.H3N2O/c2*1-3-18-13(17)11-8-15-12-5-4-10(6-7-14-2)9-16(11)12;1-12-5-4-8-2-3-10-13-6-9(11(15)16)14(10)7-8;1-2-15-10(14)8-5-12-9-4-3-7(11)6-13(8)9;1-2-3-4;;;;1-2-3/h4-5,8-9H,3,6-7H2,1H3;4-9H,3H2,1H3;2-3,6-7H,4-5H2,(H,15,16);3-6H,2H2,1H3;2H,1H2;2*1H4;;3H,1H2/q;;;;;;;+1;-1/b;7-6+
• InChIKey: NELPNMMNYDLVGU-GCSABHCESA-N
• XLogP: 6.74
• TPSA: 282.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.95
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;amino(hydroxy)azanide;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-2-isocyanoethenyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;methane;prop-2-enenitrile?

The IUPAC name of lithium;amino(hydroxy)azanide;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-2-isocyanoethenyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;methane;prop-2-enenitrile (CID 159757537) is lithium;amino(hydroxy)azanide;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-2-isocyanoethenyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;methane;prop-2-enenitrile.

What is the SMILES notation for lithium;amino(hydroxy)azanide;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-2-isocyanoethenyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;methane;prop-2-enenitrile?

The canonical SMILES for lithium;amino(hydroxy)azanide;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-2-isocyanoethenyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;methane;prop-2-enenitrile is C.C.C=CC#N.CCOC(=O)c1cnc2ccc(Br)cn12.N[N-]O.[C-]#[N+]/C=C/c1ccc2ncc(C(=O)OCC)n2c1.[C-]#[N+]CCc1ccc2ncc(C(=O)O)n2c1.[C-]#[N+]CCc1ccc2ncc(C(=O)OCC)n2c1.[Li+].

What is the InChIKey of lithium;amino(hydroxy)azanide;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-2-isocyanoethenyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;methane;prop-2-enenitrile?

The InChIKey is NELPNMMNYDLVGU-GCSABHCESA-N. The full InChI is InChI=1S/C13H13N3O2.C13H11N3O2.C11H9N3O2.C10H9BrN2O2.C3H3N.2CH4.Li.H3N2O/c2*1-3-18-13(17)11-8-15-12-5-4-10(6-7-14-2)9-16(11)12;1-12-5-4-8-2-3-10-13-6-9(11(15)16)14(10)7-8;1-2-15-10(14)8-5-12-9-4-3-7(11)6-13(8)9;1-2-3-4;;;;1-2-3/h4-5,8-9H,3,6-7H2,1H3;4-9H,3H2,1H3;2-3,6-7H,4-5H2,(H,15,16);3-6H,2H2,1H3;2H,1H2;2*1H4;;3H,1H2/q;;;;;;;+1;-1/b;7-6+;;;;;;;.

What are the key properties of lithium;amino(hydroxy)azanide;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-2-isocyanoethenyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;methane;prop-2-enenitrile?

lithium;amino(hydroxy)azanide;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-2-isocyanoethenyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;methane;prop-2-enenitrile has a molecular weight of 1107.95 g/mol, XLogP of 6.74, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;amino(hydroxy)azanide;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-[(E)-2-isocyanoethenyl]imidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylate;6-(2-isocyanoethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;methane;prop-2-enenitrile is sourced from PubChem (CID 159757537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).