(1S,4R,6S)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide

C11H18BrNO — CID 27290358

IUPAC(1S,4R,6S)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCNC(=O)[C@@]12CC[C@@](C)([C@@H]1Br)C2(C)C
InChIInChI=1S/C11H18BrNO/c1-9(2)10(3)5-6-11(9,7(10)12)8(14)13-4/h7H,5-6H2,1-4H3,(H,13,14)/t7-,10-,11+/m0/s1
InChIKeyLYQBNJYQQIFZHD-BKDNQFJXSA-N
MW260.17 g/mol
LogP2.32
Rot. Bonds1

About (1S,4R,6S)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide

(1S,4R,6S)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 27290358) has the molecular formula C11H18BrNO and a molecular weight of 260.17 g/mol. Its IUPAC name is (1S,4R,6S)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide
PubChem CID27290358
Molecular FormulaC11H18BrNO
Molecular Weight260.17 g/mol
Exact Mass259.06
IUPAC Name(1S,4R,6S)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCNC(=O)[C@@]12CC[C@@](C)([C@@H]1Br)C2(C)C
InChIInChI=1S/C11H18BrNO/c1-9(2)10(3)5-6-11(9,7(10)12)8(14)13-4/h7H,5-6H2,1-4H3,(H,13,14)/t7-,10-,11+/m0/s1
InChIKeyLYQBNJYQQIFZHD-BKDNQFJXSA-N
XLogP2.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1S,4R,6S)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of (1S,4R,6S)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide (CID 27290358) is (1S,4R,6S)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for (1S,4R,6S)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for (1S,4R,6S)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide is CNC(=O)[C@@]12CC[C@@](C)([C@@H]1Br)C2(C)C.
What is the InChIKey of (1S,4R,6S)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is LYQBNJYQQIFZHD-BKDNQFJXSA-N. The full InChI is InChI=1S/C11H18BrNO/c1-9(2)10(3)5-6-11(9,7(10)12)8(14)13-4/h7H,5-6H2,1-4H3,(H,13,14)/t7-,10-,11+/m0/s1.
What are the key properties of (1S,4R,6S)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide?
(1S,4R,6S)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 260.17 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 27290358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).