6-bromo-N-(2,3-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide

C18H24BrNO — CID 4728185

IUPAC6-bromo-N-(2,3-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCc1cccc(NC(=O)C23CCC(C)(C2Br)C3(C)C)c1C
InChIInChI=1S/C18H24BrNO/c1-11-7-6-8-13(12(11)2)20-15(21)18-10-9-17(5,14(18)19)16(18,3)4/h6-8,14H,9-10H2,1-5H3,(H,20,21)
InChIKeyDWHHWATXGDSZJK-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.83
Rot. Bonds2

About 6-bromo-N-(2,3-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide

6-bromo-N-(2,3-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 4728185) has the molecular formula C18H24BrNO and a molecular weight of 350.30 g/mol. Its IUPAC name is 6-bromo-N-(2,3-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(2,3-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
PubChem CID4728185
Molecular FormulaC18H24BrNO
Molecular Weight350.30 g/mol
Exact Mass349.10
IUPAC Name6-bromo-N-(2,3-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCc1cccc(NC(=O)C23CCC(C)(C2Br)C3(C)C)c1C
InChIInChI=1S/C18H24BrNO/c1-11-7-6-8-13(12(11)2)20-15(21)18-10-9-17(5,14(18)19)16(18,3)4/h6-8,14H,9-10H2,1-5H3,(H,20,21)
InChIKeyDWHHWATXGDSZJK-UHFFFAOYSA-N
XLogP4.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.83
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

(1R,4R,6R)-6-bromo-N-(2-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 98144407
6-bromo-4,5,5-trimethyl-N-(2-phenylsulfanylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 4728183
(1R,4S,6R)-6-bromo-N-(4-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 11881511
6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 4513020
6-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4861452
(1S,4R,6S)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide
CID 27290358
1-N'-(2,3-dimethylphenyl)-1-N-(2-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980646
1-(aminomethyl)-N-(2,3-dimethylphenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119670553
2-bromo-N-(3-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4654283
N-(2,3-dimethylphenyl)-2-methylpiperidine-2-carboxamide
CID 113368535
1-N-(2-cyanophenyl)-1-N'-(2,3-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981680
6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylquinolin-8-yl)bicyclo[2.1.1]hexane-1-carboxamide
CID 4728107

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(2,3-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of 6-bromo-N-(2,3-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide (CID 4728185) is 6-bromo-N-(2,3-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for 6-bromo-N-(2,3-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for 6-bromo-N-(2,3-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide is Cc1cccc(NC(=O)C23CCC(C)(C2Br)C3(C)C)c1C.
What is the InChIKey of 6-bromo-N-(2,3-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is DWHHWATXGDSZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO/c1-11-7-6-8-13(12(11)2)20-15(21)18-10-9-17(5,14(18)19)16(18,3)4/h6-8,14H,9-10H2,1-5H3,(H,20,21).
What are the key properties of 6-bromo-N-(2,3-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
6-bromo-N-(2,3-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 350.30 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(2,3-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 4728185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).