(1S,2R,4S,6R)-2-bromo-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one

C10H13BrO — CID 129430868

IUPAC(1S,2R,4S,6R)-2-bromo-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one
SMILESCC1(C)[C@H]2[C@@H]3C[C@]1(C)C(=O)[C@]23Br
InChIInChI=1S/C10H13BrO/c1-8(2)6-5-4-9(8,3)7(12)10(5,6)11/h5-6H,4H2,1-3H3/t5-,6+,9+,10+/m0/s1
InChIKeyNFRDPHJVSHYINH-NAXOPYRSSA-N
MW229.12 g/mol
LogP2.38
Rot. Bonds

About (1S,2R,4S,6R)-2-bromo-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one

(1S,2R,4S,6R)-2-bromo-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one (PubChem CID 129430868) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is (1S,2R,4S,6R)-2-bromo-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one.

Molecular Properties

Compound Name(1S,2R,4S,6R)-2-bromo-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one
PubChem CID129430868
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name(1S,2R,4S,6R)-2-bromo-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one
SMILESCC1(C)[C@H]2[C@@H]3C[C@]1(C)C(=O)[C@]23Br
InChIInChI=1S/C10H13BrO/c1-8(2)6-5-4-9(8,3)7(12)10(5,6)11/h5-6H,4H2,1-3H3/t5-,6+,9+,10+/m0/s1
InChIKeyNFRDPHJVSHYINH-NAXOPYRSSA-N
XLogP2.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,6R)-2-bromo-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,7,7-tetramethylcyclohept-4-en-1-one
CID 10986628
(1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 825790
(1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
CID 7054424
(1S,4S,5S)-1-bromo-4-hydroxy-3,3,6,6-tetramethylbicyclo[3.1.0]hexan-2-one
CID 102425615
(1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23309185
3-ethynyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 86136022
(1R,4S,6R,9S)-1,4,6,9-tetrabromotetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione
CID 14968549
1,3,5,7-tetramethyltricyclo[5.1.0.03,5]octane-2,6-dione
CID 535012
7-benzyl-4,4,5-trimethyltricyclo[3.2.1.02,7]octan-6-one
CID 101019735
(1R,3R,4S)-3,4-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98143122
(1R,3S,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3006542
(1S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 22831387

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,6R)-2-bromo-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one?
The IUPAC name of (1S,2R,4S,6R)-2-bromo-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one (CID 129430868) is (1S,2R,4S,6R)-2-bromo-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one.
What is the SMILES notation for (1S,2R,4S,6R)-2-bromo-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one?
The canonical SMILES for (1S,2R,4S,6R)-2-bromo-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one is CC1(C)[C@H]2[C@@H]3C[C@]1(C)C(=O)[C@]23Br.
What is the InChIKey of (1S,2R,4S,6R)-2-bromo-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one?
The InChIKey is NFRDPHJVSHYINH-NAXOPYRSSA-N. The full InChI is InChI=1S/C10H13BrO/c1-8(2)6-5-4-9(8,3)7(12)10(5,6)11/h5-6H,4H2,1-3H3/t5-,6+,9+,10+/m0/s1.
What are the key properties of (1S,2R,4S,6R)-2-bromo-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one?
(1S,2R,4S,6R)-2-bromo-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one has a molecular weight of 229.12 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,6R)-2-bromo-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one is sourced from PubChem (CID 129430868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).