(1R,4R,5S)-5-chlorobicyclo[2.2.1]hept-2-ene

C7H9Cl — CID 12678490

IUPAC(1R,4R,5S)-5-chlorobicyclo[2.2.1]hept-2-ene
SMILESCl[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C7H9Cl/c8-7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2/t5-,6+,7+/m1/s1
InChIKeyPSCJIEZOAFAQRM-VQVTYTSYSA-N
MW128.60 g/mol
LogP2.19
Rot. Bonds

About (1R,4R,5S)-5-chlorobicyclo[2.2.1]hept-2-ene

(1R,4R,5S)-5-chlorobicyclo[2.2.1]hept-2-ene (PubChem CID 12678490) has the molecular formula C7H9Cl and a molecular weight of 128.60 g/mol. Its IUPAC name is (1R,4R,5S)-5-chlorobicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1R,4R,5S)-5-chlorobicyclo[2.2.1]hept-2-ene
PubChem CID12678490
Molecular FormulaC7H9Cl
Molecular Weight128.60 g/mol
Exact Mass128.04
IUPAC Name(1R,4R,5S)-5-chlorobicyclo[2.2.1]hept-2-ene
SMILESCl[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C7H9Cl/c8-7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2/t5-,6+,7+/m1/s1
InChIKeyPSCJIEZOAFAQRM-VQVTYTSYSA-N
XLogP2.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.60
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-5-chlorobicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1R,4R,5S)-5-chlorobicyclo[2.2.1]hept-2-ene (CID 12678490) is (1R,4R,5S)-5-chlorobicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1R,4R,5S)-5-chlorobicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1R,4R,5S)-5-chlorobicyclo[2.2.1]hept-2-ene is Cl[C@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,4R,5S)-5-chlorobicyclo[2.2.1]hept-2-ene?
The InChIKey is PSCJIEZOAFAQRM-VQVTYTSYSA-N. The full InChI is InChI=1S/C7H9Cl/c8-7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2/t5-,6+,7+/m1/s1.
What are the key properties of (1R,4R,5S)-5-chlorobicyclo[2.2.1]hept-2-ene?
(1R,4R,5S)-5-chlorobicyclo[2.2.1]hept-2-ene has a molecular weight of 128.60 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-5-chlorobicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 12678490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).