6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-pyridin-4-ylbicyclo[2.1.1]hexane-1-carboxamide

C15H17Br3N2O — CID 3525410

IUPAC6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-pyridin-4-ylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCC1(C)C2(C(=O)Nc3ccncc3)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C15H17Br3N2O/c1-13(2)14(11(17)18)5-6-15(13,10(14)16)12(21)20-9-3-7-19-8-4-9/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,19,20,21)
InChIKeyXDVXLFQAMFXYPI-UHFFFAOYSA-N
MW481.03 g/mol
LogP4.71
Rot. Bonds3

About 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-pyridin-4-ylbicyclo[2.1.1]hexane-1-carboxamide

6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-pyridin-4-ylbicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 3525410) has the molecular formula C15H17Br3N2O and a molecular weight of 481.03 g/mol. Its IUPAC name is 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-pyridin-4-ylbicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-pyridin-4-ylbicyclo[2.1.1]hexane-1-carboxamide
PubChem CID3525410
Molecular FormulaC15H17Br3N2O
Molecular Weight481.03 g/mol
Exact Mass477.89
IUPAC Name6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-pyridin-4-ylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCC1(C)C2(C(=O)Nc3ccncc3)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C15H17Br3N2O/c1-13(2)14(11(17)18)5-6-15(13,10(14)16)12(21)20-9-3-7-19-8-4-9/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,19,20,21)
InChIKeyXDVXLFQAMFXYPI-UHFFFAOYSA-N
XLogP4.71
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.03
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 98144370
(1R,4R,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(3-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 98130303
(1R,4S,6S)-6-bromo-N-(3-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 98144367
6-bromo-4-(dibromomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 5218924
(1R,4R,6S)-6-bromo-4-(dibromomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 11947496
(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-propan-2-ylbicyclo[2.1.1]hexane-1-carboxamide
CID 98146084
(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-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
(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
N'-benzoyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide
CID 4728125

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-pyridin-4-ylbicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-pyridin-4-ylbicyclo[2.1.1]hexane-1-carboxamide (CID 3525410) is 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-pyridin-4-ylbicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-pyridin-4-ylbicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-pyridin-4-ylbicyclo[2.1.1]hexane-1-carboxamide is CC1(C)C2(C(=O)Nc3ccncc3)CCC1(C(Br)Br)C2Br.
What is the InChIKey of 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-pyridin-4-ylbicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is XDVXLFQAMFXYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br3N2O/c1-13(2)14(11(17)18)5-6-15(13,10(14)16)12(21)20-9-3-7-19-8-4-9/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,19,20,21).
What are the key properties of 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-pyridin-4-ylbicyclo[2.1.1]hexane-1-carboxamide?
6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-pyridin-4-ylbicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 481.03 g/mol, XLogP of 4.71, 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-pyridin-4-ylbicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 3525410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).