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

C7H11Cl — CID 23620196

IUPAC(1S,2S,4R)-2-chlorobicyclo[2.2.1]heptane
SMILESCl[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C7H11Cl/c8-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2/t5-,6+,7+/m1/s1
InChIKeyPJWBUKHIZPKRJF-VQVTYTSYSA-N
MW130.62 g/mol
LogP2.41
Rot. Bonds

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

(1S,2S,4R)-2-chlorobicyclo[2.2.1]heptane (PubChem CID 23620196) has the molecular formula C7H11Cl and a molecular weight of 130.62 g/mol. Its IUPAC name is (1S,2S,4R)-2-chlorobicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2S,4R)-2-chlorobicyclo[2.2.1]heptane
PubChem CID23620196
Molecular FormulaC7H11Cl
Molecular Weight130.62 g/mol
Exact Mass130.05
IUPAC Name(1S,2S,4R)-2-chlorobicyclo[2.2.1]heptane
SMILESCl[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C7H11Cl/c8-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2/t5-,6+,7+/m1/s1
InChIKeyPJWBUKHIZPKRJF-VQVTYTSYSA-N
XLogP2.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.62
LogP ≤ 52.41
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 (1S,2S,4R)-2-chlorobicyclo[2.2.1]heptane?
The IUPAC name of (1S,2S,4R)-2-chlorobicyclo[2.2.1]heptane (CID 23620196) is (1S,2S,4R)-2-chlorobicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2S,4R)-2-chlorobicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2S,4R)-2-chlorobicyclo[2.2.1]heptane is Cl[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2S,4R)-2-chlorobicyclo[2.2.1]heptane?
The InChIKey is PJWBUKHIZPKRJF-VQVTYTSYSA-N. The full InChI is InChI=1S/C7H11Cl/c8-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2/t5-,6+,7+/m1/s1.
What are the key properties of (1S,2S,4R)-2-chlorobicyclo[2.2.1]heptane?
(1S,2S,4R)-2-chlorobicyclo[2.2.1]heptane has a molecular weight of 130.62 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-chlorobicyclo[2.2.1]heptane is sourced from PubChem (CID 23620196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).