4-(bromomethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetonitrile

C27H20BrCl4N3O2 — CID 164985547

About 4-(bromomethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetonitrile

4-(bromomethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetonitrile (PubChem CID 164985547) has the molecular formula C27H20BrCl4N3O2 and a molecular weight of 640.19 g/mol. Its IUPAC name is 4-(bromomethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetonitrile.

Molecular Properties

• Compound Name: 4-(bromomethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetonitrile
• PubChem CID: 164985547
• Molecular Formula: C27H20BrCl4N3O2
• Molecular Weight: 640.19 g/mol
• Exact Mass: 636.95
• IUPAC Name: 4-(bromomethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetonitrile
• SMILES: Clc1cccc(Cl)c1-c1noc(C2CC2)c1CBr.N#CCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1
• InChI: InChI=1S/C14H10Cl2N2O.C13H10BrCl2NO/c15-10-2-1-3-11(16)12(10)13-9(6-7-17)14(19-18-13)8-4-5-8;14-6-8-12(17-18-13(8)7-4-5-7)11-9(15)2-1-3-10(11)16/h1-3,8H,4-6H2;1-3,7H,4-6H2
• InChIKey: GCLARXMPCBJDCW-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 75.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.19
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetonitrile?

The IUPAC name of 4-(bromomethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetonitrile (CID 164985547) is 4-(bromomethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetonitrile.

What is the SMILES notation for 4-(bromomethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetonitrile?

The canonical SMILES for 4-(bromomethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetonitrile is Clc1cccc(Cl)c1-c1noc(C2CC2)c1CBr.N#CCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1.

What is the InChIKey of 4-(bromomethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetonitrile?

The InChIKey is GCLARXMPCBJDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O.C13H10BrCl2NO/c15-10-2-1-3-11(16)12(10)13-9(6-7-17)14(19-18-13)8-4-5-8;14-6-8-12(17-18-13(8)7-4-5-7)11-9(15)2-1-3-10(11)16/h1-3,8H,4-6H2;1-3,7H,4-6H2.

What are the key properties of 4-(bromomethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetonitrile?

4-(bromomethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetonitrile has a molecular weight of 640.19 g/mol, XLogP of 10.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(bromomethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetonitrile is sourced from PubChem (CID 164985547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).