2-chlorobicyclo[2.2.1]hepta-1,3,5-triene;cyclohexanone

C13H15ClO — CID 20978065

IUPAC2-chlorobicyclo[2.2.1]hepta-1,3,5-triene;cyclohexanone
SMILESClC1=C2C=CC(=C1)C2.O=C1CCCCC1
InChIInChI=1S/C7H5Cl.C6H10O/c8-7-4-5-1-2-6(7)3-5;7-6-4-2-1-3-5-6/h1-2,4H,3H2;1-5H2
InChIKeyYRXWTPZUDAEFNG-UHFFFAOYSA-N
MW222.72 g/mol
LogP3.90
Rot. Bonds

About 2-chlorobicyclo[2.2.1]hepta-1,3,5-triene;cyclohexanone

2-chlorobicyclo[2.2.1]hepta-1,3,5-triene;cyclohexanone (PubChem CID 20978065) has the molecular formula C13H15ClO and a molecular weight of 222.72 g/mol. Its IUPAC name is 2-chlorobicyclo[2.2.1]hepta-1,3,5-triene;cyclohexanone.

Molecular Properties

Compound Name2-chlorobicyclo[2.2.1]hepta-1,3,5-triene;cyclohexanone
PubChem CID20978065
Molecular FormulaC13H15ClO
Molecular Weight222.72 g/mol
Exact Mass222.08
IUPAC Name2-chlorobicyclo[2.2.1]hepta-1,3,5-triene;cyclohexanone
SMILESClC1=C2C=CC(=C1)C2.O=C1CCCCC1
InChIInChI=1S/C7H5Cl.C6H10O/c8-7-4-5-1-2-6(7)3-5;7-6-4-2-1-3-5-6/h1-2,4H,3H2;1-5H2
InChIKeyYRXWTPZUDAEFNG-UHFFFAOYSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chlorobicyclo[2.2.1]hepta-1,3,5-triene;cyclohexanone?
The IUPAC name of 2-chlorobicyclo[2.2.1]hepta-1,3,5-triene;cyclohexanone (CID 20978065) is 2-chlorobicyclo[2.2.1]hepta-1,3,5-triene;cyclohexanone.
What is the SMILES notation for 2-chlorobicyclo[2.2.1]hepta-1,3,5-triene;cyclohexanone?
The canonical SMILES for 2-chlorobicyclo[2.2.1]hepta-1,3,5-triene;cyclohexanone is ClC1=C2C=CC(=C1)C2.O=C1CCCCC1.
What is the InChIKey of 2-chlorobicyclo[2.2.1]hepta-1,3,5-triene;cyclohexanone?
The InChIKey is YRXWTPZUDAEFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl.C6H10O/c8-7-4-5-1-2-6(7)3-5;7-6-4-2-1-3-5-6/h1-2,4H,3H2;1-5H2.
What are the key properties of 2-chlorobicyclo[2.2.1]hepta-1,3,5-triene;cyclohexanone?
2-chlorobicyclo[2.2.1]hepta-1,3,5-triene;cyclohexanone has a molecular weight of 222.72 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobicyclo[2.2.1]hepta-1,3,5-triene;cyclohexanone is sourced from PubChem (CID 20978065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).