6-chloro-N-[2-(ethylamino)-4-isocyanophenyl]pyridazine-4-carboxamide;2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;(6-chloropyridazin-4-yl) formate;dichloromethane;2-N-ethyl-4-isocyanobenzene-1,2-diamine;2,2,2-trifluoroacetaldehyde

C45H39Cl5F3N15O4 — CID 157275263

About 6-chloro-N-[2-(ethylamino)-4-isocyanophenyl]pyridazine-4-carboxamide;2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;(6-chloropyridazin-4-yl) formate;dichloromethane;2-N-ethyl-4-isocyanobenzene-1,2-diamine;2,2,2-trifluoroacetaldehyde

6-chloro-N-[2-(ethylamino)-4-isocyanophenyl]pyridazine-4-carboxamide;2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;(6-chloropyridazin-4-yl) formate;dichloromethane;2-N-ethyl-4-isocyanobenzene-1,2-diamine;2,2,2-trifluoroacetaldehyde (PubChem CID 157275263) has the molecular formula C45H39Cl5F3N15O4 and a molecular weight of 1088.17 g/mol. Its IUPAC name is 6-chloro-N-[2-(ethylamino)-4-isocyanophenyl]pyridazine-4-carboxamide;2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;(6-chloropyridazin-4-yl) formate;dichloromethane;2-N-ethyl-4-isocyanobenzene-1,2-diamine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 6-chloro-N-[2-(ethylamino)-4-isocyanophenyl]pyridazine-4-carboxamide;2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;(6-chloropyridazin-4-yl) formate;dichloromethane;2-N-ethyl-4-isocyanobenzene-1,2-diamine;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157275263
• Molecular Formula: C45H39Cl5F3N15O4
• Molecular Weight: 1088.17 g/mol
• Exact Mass: 1085.17
• IUPAC Name: 6-chloro-N-[2-(ethylamino)-4-isocyanophenyl]pyridazine-4-carboxamide;2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;(6-chloropyridazin-4-yl) formate;dichloromethane;2-N-ethyl-4-isocyanobenzene-1,2-diamine;2,2,2-trifluoroacetaldehyde
• SMILES: ClCCl.O=CC(F)(F)F.O=COc1cnnc(Cl)c1.[C-]#[N+]c1ccc(N)c(NCC)c1.[C-]#[N+]c1ccc(NC(=O)c2cnnc(Cl)c2)c(NCC)c1.[C-]#[N+]c1ccc2nc(-c3cnnc(Cl)c3)n(CC)c2c1
• InChI: InChI=1S/C14H12ClN5O.C14H10ClN5.C9H11N3.C5H3ClN2O2.C2HF3O.CH2Cl2/c1-3-17-12-7-10(16-2)4-5-11(12)19-14(21)9-6-13(15)20-18-8-9;1-3-20-12-7-10(16-2)4-5-11(12)18-14(20)9-6-13(15)19-17-8-9;1-3-12-9-6-7(11-2)4-5-8(9)10;6-5-1-4(10-3-9)2-7-8-5;3-2(4,5)1-6;2-1-3/h4-8,17H,3H2,1H3,(H,19,21);4-8H,3H2,1H3;4-6,12H,3,10H2,1H3;1-3H;1H;1H2
• InChIKey: AZAFKHNGNIDRDQ-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 230.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.17
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(ethylamino)-4-isocyanophenyl]pyridazine-4-carboxamide;2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;(6-chloropyridazin-4-yl) formate;dichloromethane;2-N-ethyl-4-isocyanobenzene-1,2-diamine;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 6-chloro-N-[2-(ethylamino)-4-isocyanophenyl]pyridazine-4-carboxamide;2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;(6-chloropyridazin-4-yl) formate;dichloromethane;2-N-ethyl-4-isocyanobenzene-1,2-diamine;2,2,2-trifluoroacetaldehyde (CID 157275263) is 6-chloro-N-[2-(ethylamino)-4-isocyanophenyl]pyridazine-4-carboxamide;2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;(6-chloropyridazin-4-yl) formate;dichloromethane;2-N-ethyl-4-isocyanobenzene-1,2-diamine;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 6-chloro-N-[2-(ethylamino)-4-isocyanophenyl]pyridazine-4-carboxamide;2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;(6-chloropyridazin-4-yl) formate;dichloromethane;2-N-ethyl-4-isocyanobenzene-1,2-diamine;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 6-chloro-N-[2-(ethylamino)-4-isocyanophenyl]pyridazine-4-carboxamide;2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;(6-chloropyridazin-4-yl) formate;dichloromethane;2-N-ethyl-4-isocyanobenzene-1,2-diamine;2,2,2-trifluoroacetaldehyde is ClCCl.O=CC(F)(F)F.O=COc1cnnc(Cl)c1.[C-]#[N+]c1ccc(N)c(NCC)c1.[C-]#[N+]c1ccc(NC(=O)c2cnnc(Cl)c2)c(NCC)c1.[C-]#[N+]c1ccc2nc(-c3cnnc(Cl)c3)n(CC)c2c1.

What is the InChIKey of 6-chloro-N-[2-(ethylamino)-4-isocyanophenyl]pyridazine-4-carboxamide;2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;(6-chloropyridazin-4-yl) formate;dichloromethane;2-N-ethyl-4-isocyanobenzene-1,2-diamine;2,2,2-trifluoroacetaldehyde?

The InChIKey is AZAFKHNGNIDRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O.C14H10ClN5.C9H11N3.C5H3ClN2O2.C2HF3O.CH2Cl2/c1-3-17-12-7-10(16-2)4-5-11(12)19-14(21)9-6-13(15)20-18-8-9;1-3-20-12-7-10(16-2)4-5-11(12)18-14(20)9-6-13(15)19-17-8-9;1-3-12-9-6-7(11-2)4-5-8(9)10;6-5-1-4(10-3-9)2-7-8-5;3-2(4,5)1-6;2-1-3/h4-8,17H,3H2,1H3,(H,19,21);4-8H,3H2,1H3;4-6,12H,3,10H2,1H3;1-3H;1H;1H2.

What are the key properties of 6-chloro-N-[2-(ethylamino)-4-isocyanophenyl]pyridazine-4-carboxamide;2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;(6-chloropyridazin-4-yl) formate;dichloromethane;2-N-ethyl-4-isocyanobenzene-1,2-diamine;2,2,2-trifluoroacetaldehyde?

6-chloro-N-[2-(ethylamino)-4-isocyanophenyl]pyridazine-4-carboxamide;2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;(6-chloropyridazin-4-yl) formate;dichloromethane;2-N-ethyl-4-isocyanobenzene-1,2-diamine;2,2,2-trifluoroacetaldehyde has a molecular weight of 1088.17 g/mol, XLogP of 12.17, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[2-(ethylamino)-4-isocyanophenyl]pyridazine-4-carboxamide;2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;(6-chloropyridazin-4-yl) formate;dichloromethane;2-N-ethyl-4-isocyanobenzene-1,2-diamine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157275263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).