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

C17H20Br3NO — CID 4513020

IUPAC6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
SMILESCc1ccccc1NC(=O)C12CCC(C(Br)Br)(C1Br)C2(C)C
InChIInChI=1S/C17H20Br3NO/c1-10-6-4-5-7-11(10)21-14(22)17-9-8-16(12(17)18,13(19)20)15(17,2)3/h4-7,12-13H,8-9H2,1-3H3,(H,21,22)
InChIKeyMGZZSDJEQNKCHX-UHFFFAOYSA-N
MW494.07 g/mol
LogP5.62
Rot. Bonds3

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

6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 4513020) has the molecular formula C17H20Br3NO and a molecular weight of 494.07 g/mol. Its IUPAC name is 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
PubChem CID4513020
Molecular FormulaC17H20Br3NO
Molecular Weight494.07 g/mol
Exact Mass490.91
IUPAC Name6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
SMILESCc1ccccc1NC(=O)C12CCC(C(Br)Br)(C1Br)C2(C)C
InChIInChI=1S/C17H20Br3NO/c1-10-6-4-5-7-11(10)21-14(22)17-9-8-16(12(17)18,13(19)20)15(17,2)3/h4-7,12-13H,8-9H2,1-3H3,(H,21,22)
InChIKeyMGZZSDJEQNKCHX-UHFFFAOYSA-N
XLogP5.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.07
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-(2-bromophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4513022
6-bromo-N-(2-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4513021
(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(2-methoxyphenyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 98144363
6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylquinolin-8-yl)bicyclo[2.1.1]hexane-1-carboxamide
CID 4728107
(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 98144370
6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-pyridin-4-ylbicyclo[2.1.1]hexane-1-carboxamide
CID 3525410
N'-benzoyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide
CID 4728125
6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4504932
(1R,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(1,3-thiazol-2-yl)bicyclo[2.1.1]hexane-1-carboxamide
CID 11887479
6-bromo-N-(2,3-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4728185
(1S,4S,6S)-6-bromo-4-(dibromomethyl)-N-(3,5-dichloro-2-pyridinyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 11947493
(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(3,5-dichloro-2-pyridinyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 98145970

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide (CID 4513020) is 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide is Cc1ccccc1NC(=O)C12CCC(C(Br)Br)(C1Br)C2(C)C.
What is the InChIKey of 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is MGZZSDJEQNKCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Br3NO/c1-10-6-4-5-7-11(10)21-14(22)17-9-8-16(12(17)18,13(19)20)15(17,2)3/h4-7,12-13H,8-9H2,1-3H3,(H,21,22).
What are the key properties of 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide?
6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 494.07 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 4513020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).