(1S,2R,4R)-2-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane

C10H16Cl2 — CID 171803242

IUPAC(1S,2R,4R)-2-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane
SMILESCC1(C)[C@@H]2CC[C@]1(CCl)[C@H](Cl)C2
InChIInChI=1S/C10H16Cl2/c1-9(2)7-3-4-10(9,6-11)8(12)5-7/h7-8H,3-6H2,1-2H3/t7-,8-,10+/m1/s1
InChIKeyPMGLNQZYQAIVAZ-MRTMQBJTSA-N
MW207.14 g/mol
LogP3.66
Rot. Bonds1

About (1S,2R,4R)-2-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane

(1S,2R,4R)-2-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane (PubChem CID 171803242) has the molecular formula C10H16Cl2 and a molecular weight of 207.14 g/mol. Its IUPAC name is (1S,2R,4R)-2-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4R)-2-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane
PubChem CID171803242
Molecular FormulaC10H16Cl2
Molecular Weight207.14 g/mol
Exact Mass206.06
IUPAC Name(1S,2R,4R)-2-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane
SMILESCC1(C)[C@@H]2CC[C@]1(CCl)[C@H](Cl)C2
InChIInChI=1S/C10H16Cl2/c1-9(2)7-3-4-10(9,6-11)8(12)5-7/h7-8H,3-6H2,1-2H3/t7-,8-,10+/m1/s1
InChIKeyPMGLNQZYQAIVAZ-MRTMQBJTSA-N
XLogP3.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.14
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,2R,4R)-2-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane 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-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane
CID 6451629
2-[(1R,2R,4S)-2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]ethanamine;hydrochloride
CID 70620543
3-(2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanenitrile
CID 13039127
(1S,4S)-2-chloro-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 46855987
(1R,2S,4R)-1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 14593278
(1R,2R)-7,7-dimethyl-1-(sulfanylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 131173336
[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 142707993
[(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 174646583
1-chloro-7,7-dimethylbicyclo[2.2.1]heptane;hydrochloride
CID 159301081
[(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol
CID 11680430
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620
(1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane
CID 101328279

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4R)-2-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane (CID 171803242) is (1S,2R,4R)-2-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4R)-2-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4R)-2-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane is CC1(C)[C@@H]2CC[C@]1(CCl)[C@H](Cl)C2.
What is the InChIKey of (1S,2R,4R)-2-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane?
The InChIKey is PMGLNQZYQAIVAZ-MRTMQBJTSA-N. The full InChI is InChI=1S/C10H16Cl2/c1-9(2)7-3-4-10(9,6-11)8(12)5-7/h7-8H,3-6H2,1-2H3/t7-,8-,10+/m1/s1.
What are the key properties of (1S,2R,4R)-2-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane?
(1S,2R,4R)-2-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane has a molecular weight of 207.14 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 171803242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).