(1R,5S)-2-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

C10H15Cl — CID 67996111

IUPAC(1R,5S)-2-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCC1(C)[C@H]2CC=C(CCl)[C@@H]1C2
InChIInChI=1S/C10H15Cl/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9H,4-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyHJMBBNXCSKYLPS-IUCAKERBSA-N
MW170.68 g/mol
LogP3.22
Rot. Bonds1

About (1R,5S)-2-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

(1R,5S)-2-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 67996111) has the molecular formula C10H15Cl and a molecular weight of 170.68 g/mol. Its IUPAC name is (1R,5S)-2-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name(1R,5S)-2-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
PubChem CID67996111
Molecular FormulaC10H15Cl
Molecular Weight170.68 g/mol
Exact Mass170.09
IUPAC Name(1R,5S)-2-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCC1(C)[C@H]2CC=C(CCl)[C@@H]1C2
InChIInChI=1S/C10H15Cl/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9H,4-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyHJMBBNXCSKYLPS-IUCAKERBSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.68
LogP ≤ 53.22
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,5S)-2-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of (1R,5S)-2-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (CID 67996111) is (1R,5S)-2-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for (1R,5S)-2-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for (1R,5S)-2-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is CC1(C)[C@H]2CC=C(CCl)[C@@H]1C2.
What is the InChIKey of (1R,5S)-2-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is HJMBBNXCSKYLPS-IUCAKERBSA-N. The full InChI is InChI=1S/C10H15Cl/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9H,4-6H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (1R,5S)-2-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
(1R,5S)-2-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 170.68 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 67996111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).