(1S,4R)-2,2-dichloro-1-methylbicyclo[2.2.1]heptane

C8H12Cl2 — CID 95907784

IUPAC(1S,4R)-2,2-dichloro-1-methylbicyclo[2.2.1]heptane
SMILESC[C@@]12CC[C@@H](CC1(Cl)Cl)C2
InChIInChI=1S/C8H12Cl2/c1-7-3-2-6(4-7)5-8(7,9)10/h6H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyKEBQSKUALBYPQJ-RQJHMYQMSA-N
MW179.09 g/mol
LogP3.37
Rot. Bonds

About (1S,4R)-2,2-dichloro-1-methylbicyclo[2.2.1]heptane

(1S,4R)-2,2-dichloro-1-methylbicyclo[2.2.1]heptane (PubChem CID 95907784) has the molecular formula C8H12Cl2 and a molecular weight of 179.09 g/mol. Its IUPAC name is (1S,4R)-2,2-dichloro-1-methylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R)-2,2-dichloro-1-methylbicyclo[2.2.1]heptane
PubChem CID95907784
Molecular FormulaC8H12Cl2
Molecular Weight179.09 g/mol
Exact Mass178.03
IUPAC Name(1S,4R)-2,2-dichloro-1-methylbicyclo[2.2.1]heptane
SMILESC[C@@]12CC[C@@H](CC1(Cl)Cl)C2
InChIInChI=1S/C8H12Cl2/c1-7-3-2-6(4-7)5-8(7,9)10/h6H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyKEBQSKUALBYPQJ-RQJHMYQMSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.09
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 20820775
ethane;1-methylbicyclo[2.2.1]heptane
CID 164557496
1-methyl-3-azabicyclo[3.2.1]octane
CID 55286397
(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane
CID 123818248
1-bicyclo[2.1.1]hexanyl(trichloro)silane
CID 151925784
bicyclo[2.1.1]hexan-1-ol
CID 14867020
(1S,3S,5R,7R)-4,4,8,8-tetrachloro-1,5-dimethyltricyclo[5.1.0.03,5]octane
CID 11944740
(1R)-1,3,4-trichloro-1-methylcyclohexane
CID 174855385
1,7,7-trimethylbicyclo[2.2.1]heptane;hydrate
CID 141349700
(1S,2S,4S)-2-chloro-2,7,7-trimethylbicyclo[2.2.1]heptane
CID 22215204
N,5,5-trimethylpyrrolidin-2-amine
CID 164879253
azane;1,2,2,3-tetramethylbicyclo[2.2.1]heptane
CID 69287964

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2,2-dichloro-1-methylbicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R)-2,2-dichloro-1-methylbicyclo[2.2.1]heptane (CID 95907784) is (1S,4R)-2,2-dichloro-1-methylbicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R)-2,2-dichloro-1-methylbicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R)-2,2-dichloro-1-methylbicyclo[2.2.1]heptane is C[C@@]12CC[C@@H](CC1(Cl)Cl)C2.
What is the InChIKey of (1S,4R)-2,2-dichloro-1-methylbicyclo[2.2.1]heptane?
The InChIKey is KEBQSKUALBYPQJ-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H12Cl2/c1-7-3-2-6(4-7)5-8(7,9)10/h6H,2-5H2,1H3/t6-,7+/m1/s1.
What are the key properties of (1S,4R)-2,2-dichloro-1-methylbicyclo[2.2.1]heptane?
(1S,4R)-2,2-dichloro-1-methylbicyclo[2.2.1]heptane has a molecular weight of 179.09 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2,2-dichloro-1-methylbicyclo[2.2.1]heptane is sourced from PubChem (CID 95907784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).