3,3-dimethyl-2-methylidene-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide

C17H18Cl3NO — CID 4728586

About 3,3-dimethyl-2-methylidene-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide

3,3-dimethyl-2-methylidene-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4728586) has the molecular formula C17H18Cl3NO and a molecular weight of 358.70 g/mol. Its IUPAC name is 3,3-dimethyl-2-methylidene-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

• Compound Name: 3,3-dimethyl-2-methylidene-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 4728586
• Molecular Formula: C17H18Cl3NO
• Molecular Weight: 358.70 g/mol
• Exact Mass: 357.05
• IUPAC Name: 3,3-dimethyl-2-methylidene-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide
• SMILES: C=C1C2(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)CCC(C2)C1(C)C
• InChI: InChI=1S/C17H18Cl3NO/c1-9-16(2,3)10-4-5-17(9,8-10)15(22)21-14-7-12(19)11(18)6-13(14)20/h6-7,10H,1,4-5,8H2,2-3H3,(H,21,22)
• InChIKey: ZUENKRXUOOJMLR-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.70
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-methylidene-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide?

The IUPAC name of 3,3-dimethyl-2-methylidene-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide (CID 4728586) is 3,3-dimethyl-2-methylidene-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide.

What is the SMILES notation for 3,3-dimethyl-2-methylidene-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide?

The canonical SMILES for 3,3-dimethyl-2-methylidene-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide is C=C1C2(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)CCC(C2)C1(C)C.

What is the InChIKey of 3,3-dimethyl-2-methylidene-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is ZUENKRXUOOJMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl3NO/c1-9-16(2,3)10-4-5-17(9,8-10)15(22)21-14-7-12(19)11(18)6-13(14)20/h6-7,10H,1,4-5,8H2,2-3H3,(H,21,22).

What are the key properties of 3,3-dimethyl-2-methylidene-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide?

3,3-dimethyl-2-methylidene-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 358.70 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-2-methylidene-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4728586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).