6,7-bis(chloromethyl)-3-oxatricyclo[3.2.1.02,4]octane

C9H12Cl2O — CID 130003825

IUPAC6,7-bis(chloromethyl)-3-oxatricyclo[3.2.1.02,4]octane
SMILESClCC1C(CCl)C2CC1C1OC21
InChIInChI=1S/C9H12Cl2O/c10-2-6-4-1-5(7(6)3-11)9-8(4)12-9/h4-9H,1-3H2
InChIKeyGYROWIJUZDVADU-UHFFFAOYSA-N
MW207.10 g/mol
LogP2.11
Rot. Bonds2

About 6,7-bis(chloromethyl)-3-oxatricyclo[3.2.1.02,4]octane

6,7-bis(chloromethyl)-3-oxatricyclo[3.2.1.02,4]octane (PubChem CID 130003825) has the molecular formula C9H12Cl2O and a molecular weight of 207.10 g/mol. Its IUPAC name is 6,7-bis(chloromethyl)-3-oxatricyclo[3.2.1.02,4]octane.

Molecular Properties

Compound Name6,7-bis(chloromethyl)-3-oxatricyclo[3.2.1.02,4]octane
PubChem CID130003825
Molecular FormulaC9H12Cl2O
Molecular Weight207.10 g/mol
Exact Mass206.03
IUPAC Name6,7-bis(chloromethyl)-3-oxatricyclo[3.2.1.02,4]octane
SMILESClCC1C(CCl)C2CC1C1OC21
InChIInChI=1S/C9H12Cl2O/c10-2-6-4-1-5(7(6)3-11)9-8(4)12-9/h4-9H,1-3H2
InChIKeyGYROWIJUZDVADU-UHFFFAOYSA-N
XLogP2.11
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.10
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-bis(chloromethyl)-3-oxatricyclo[3.2.1.02,4]octane?
The IUPAC name of 6,7-bis(chloromethyl)-3-oxatricyclo[3.2.1.02,4]octane (CID 130003825) is 6,7-bis(chloromethyl)-3-oxatricyclo[3.2.1.02,4]octane.
What is the SMILES notation for 6,7-bis(chloromethyl)-3-oxatricyclo[3.2.1.02,4]octane?
The canonical SMILES for 6,7-bis(chloromethyl)-3-oxatricyclo[3.2.1.02,4]octane is ClCC1C(CCl)C2CC1C1OC21.
What is the InChIKey of 6,7-bis(chloromethyl)-3-oxatricyclo[3.2.1.02,4]octane?
The InChIKey is GYROWIJUZDVADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2O/c10-2-6-4-1-5(7(6)3-11)9-8(4)12-9/h4-9H,1-3H2.
What are the key properties of 6,7-bis(chloromethyl)-3-oxatricyclo[3.2.1.02,4]octane?
6,7-bis(chloromethyl)-3-oxatricyclo[3.2.1.02,4]octane has a molecular weight of 207.10 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(chloromethyl)-3-oxatricyclo[3.2.1.02,4]octane is sourced from PubChem (CID 130003825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).