6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylquinolin-8-yl)bicyclo[2.1.1]hexane-1-carboxamide

C20H21Br3N2O — CID 4728107

IUPAC6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylquinolin-8-yl)bicyclo[2.1.1]hexane-1-carboxamide
SMILESCc1ccc2cccc(NC(=O)C34CCC(C(Br)Br)(C3Br)C4(C)C)c2n1
InChIInChI=1S/C20H21Br3N2O/c1-11-7-8-12-5-4-6-13(14(12)24-11)25-17(26)20-10-9-19(15(20)21,16(22)23)18(20,2)3/h4-8,15-16H,9-10H2,1-3H3,(H,25,26)
InChIKeyNLXAFUSPKNOGKZ-UHFFFAOYSA-N
MW545.11 g/mol
LogP6.17
Rot. Bonds3

About 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylquinolin-8-yl)bicyclo[2.1.1]hexane-1-carboxamide

6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylquinolin-8-yl)bicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 4728107) has the molecular formula C20H21Br3N2O and a molecular weight of 545.11 g/mol. Its IUPAC name is 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylquinolin-8-yl)bicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylquinolin-8-yl)bicyclo[2.1.1]hexane-1-carboxamide
PubChem CID4728107
Molecular FormulaC20H21Br3N2O
Molecular Weight545.11 g/mol
Exact Mass541.92
IUPAC Name6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylquinolin-8-yl)bicyclo[2.1.1]hexane-1-carboxamide
SMILESCc1ccc2cccc(NC(=O)C34CCC(C(Br)Br)(C3Br)C4(C)C)c2n1
InChIInChI=1S/C20H21Br3N2O/c1-11-7-8-12-5-4-6-13(14(12)24-11)25-17(26)20-10-9-19(15(20)21,16(22)23)18(20,2)3/h4-8,15-16H,9-10H2,1-3H3,(H,25,26)
InChIKeyNLXAFUSPKNOGKZ-UHFFFAOYSA-N
XLogP6.17
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.11
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylquinolin-8-yl)bicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylquinolin-8-yl)bicyclo[2.1.1]hexane-1-carboxamide (CID 4728107) is 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylquinolin-8-yl)bicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylquinolin-8-yl)bicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylquinolin-8-yl)bicyclo[2.1.1]hexane-1-carboxamide is Cc1ccc2cccc(NC(=O)C34CCC(C(Br)Br)(C3Br)C4(C)C)c2n1.
What is the InChIKey of 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylquinolin-8-yl)bicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is NLXAFUSPKNOGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br3N2O/c1-11-7-8-12-5-4-6-13(14(12)24-11)25-17(26)20-10-9-19(15(20)21,16(22)23)18(20,2)3/h4-8,15-16H,9-10H2,1-3H3,(H,25,26).
What are the key properties of 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylquinolin-8-yl)bicyclo[2.1.1]hexane-1-carboxamide?
6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylquinolin-8-yl)bicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 545.11 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 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-(2-methylquinolin-8-yl)bicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 4728107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).