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

C7H10Cl2 — CID 11217432

IUPAC(1R,2S,4S)-1,2-dichlorobicyclo[2.2.1]heptane
SMILESCl[C@H]1C[C@@H]2CC[C@@]1(Cl)C2
InChIInChI=1S/C7H10Cl2/c8-6-3-5-1-2-7(6,9)4-5/h5-6H,1-4H2/t5-,6-,7+/m0/s1
InChIKeyLLPWSPJWQKOHBM-LYFYHCNISA-N
MW165.06 g/mol
LogP2.78
Rot. Bonds

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

(1R,2S,4S)-1,2-dichlorobicyclo[2.2.1]heptane (PubChem CID 11217432) has the molecular formula C7H10Cl2 and a molecular weight of 165.06 g/mol. Its IUPAC name is (1R,2S,4S)-1,2-dichlorobicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2S,4S)-1,2-dichlorobicyclo[2.2.1]heptane
PubChem CID11217432
Molecular FormulaC7H10Cl2
Molecular Weight165.06 g/mol
Exact Mass164.02
IUPAC Name(1R,2S,4S)-1,2-dichlorobicyclo[2.2.1]heptane
SMILESCl[C@H]1C[C@@H]2CC[C@@]1(Cl)C2
InChIInChI=1S/C7H10Cl2/c8-6-3-5-1-2-7(6,9)4-5/h5-6H,1-4H2/t5-,6-,7+/m0/s1
InChIKeyLLPWSPJWQKOHBM-LYFYHCNISA-N
XLogP2.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.06
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (1R,2S,4S)-1,2-dichlorobicyclo[2.2.1]heptane?
The IUPAC name of (1R,2S,4S)-1,2-dichlorobicyclo[2.2.1]heptane (CID 11217432) is (1R,2S,4S)-1,2-dichlorobicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2S,4S)-1,2-dichlorobicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2S,4S)-1,2-dichlorobicyclo[2.2.1]heptane is Cl[C@H]1C[C@@H]2CC[C@@]1(Cl)C2.
What is the InChIKey of (1R,2S,4S)-1,2-dichlorobicyclo[2.2.1]heptane?
The InChIKey is LLPWSPJWQKOHBM-LYFYHCNISA-N. The full InChI is InChI=1S/C7H10Cl2/c8-6-3-5-1-2-7(6,9)4-5/h5-6H,1-4H2/t5-,6-,7+/m0/s1.
What are the key properties of (1R,2S,4S)-1,2-dichlorobicyclo[2.2.1]heptane?
(1R,2S,4S)-1,2-dichlorobicyclo[2.2.1]heptane has a molecular weight of 165.06 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-1,2-dichlorobicyclo[2.2.1]heptane is sourced from PubChem (CID 11217432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).