6-bromo-4-(dibromomethyl)-5,5-dimethyl-N'-(3-methylbenzoyl)bicyclo[2.1.1]hexane-1-carbohydrazide

C18H21Br3N2O2 — CID 4728127

About 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N'-(3-methylbenzoyl)bicyclo[2.1.1]hexane-1-carbohydrazide

6-bromo-4-(dibromomethyl)-5,5-dimethyl-N'-(3-methylbenzoyl)bicyclo[2.1.1]hexane-1-carbohydrazide (PubChem CID 4728127) has the molecular formula C18H21Br3N2O2 and a molecular weight of 537.09 g/mol. Its IUPAC name is 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N'-(3-methylbenzoyl)bicyclo[2.1.1]hexane-1-carbohydrazide.

Molecular Properties

• Compound Name: 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N'-(3-methylbenzoyl)bicyclo[2.1.1]hexane-1-carbohydrazide
• PubChem CID: 4728127
• Molecular Formula: C18H21Br3N2O2
• Molecular Weight: 537.09 g/mol
• Exact Mass: 533.92
• IUPAC Name: 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N'-(3-methylbenzoyl)bicyclo[2.1.1]hexane-1-carbohydrazide
• SMILES: Cc1cccc(C(=O)NNC(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)c1
• InChI: InChI=1S/C18H21Br3N2O2/c1-10-5-4-6-11(9-10)12(24)22-23-15(25)18-8-7-17(13(18)19,14(20)21)16(18,2)3/h4-6,9,13-14H,7-8H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: USELZOWIAJAQLH-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.09
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N'-(3-methylbenzoyl)bicyclo[2.1.1]hexane-1-carbohydrazide?

The IUPAC name of 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N'-(3-methylbenzoyl)bicyclo[2.1.1]hexane-1-carbohydrazide (CID 4728127) is 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N'-(3-methylbenzoyl)bicyclo[2.1.1]hexane-1-carbohydrazide.

What is the SMILES notation for 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N'-(3-methylbenzoyl)bicyclo[2.1.1]hexane-1-carbohydrazide?

The canonical SMILES for 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N'-(3-methylbenzoyl)bicyclo[2.1.1]hexane-1-carbohydrazide is Cc1cccc(C(=O)NNC(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)c1.

What is the InChIKey of 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N'-(3-methylbenzoyl)bicyclo[2.1.1]hexane-1-carbohydrazide?

The InChIKey is USELZOWIAJAQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Br3N2O2/c1-10-5-4-6-11(9-10)12(24)22-23-15(25)18-8-7-17(13(18)19,14(20)21)16(18,2)3/h4-6,9,13-14H,7-8H2,1-3H3,(H,22,24)(H,23,25).

What are the key properties of 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N'-(3-methylbenzoyl)bicyclo[2.1.1]hexane-1-carbohydrazide?

6-bromo-4-(dibromomethyl)-5,5-dimethyl-N'-(3-methylbenzoyl)bicyclo[2.1.1]hexane-1-carbohydrazide has a molecular weight of 537.09 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N'-(3-methylbenzoyl)bicyclo[2.1.1]hexane-1-carbohydrazide is sourced from PubChem (CID 4728127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).