(1S,4R,7R)-7-chlorobicyclo[2.2.1]heptan-2-one

C7H9ClO — CID 15262521

IUPAC(1S,4R,7R)-7-chlorobicyclo[2.2.1]heptan-2-one
SMILESO=C1C[C@H]2CC[C@@H]1[C@@H]2Cl
InChIInChI=1S/C7H9ClO/c8-7-4-1-2-5(7)6(9)3-4/h4-5,7H,1-3H2/t4-,5+,7-/m1/s1
InChIKeyYLRMBQJKJLCKDO-JCGDXUMPSA-N
MW144.60 g/mol
LogP1.59
Rot. Bonds

About (1S,4R,7R)-7-chlorobicyclo[2.2.1]heptan-2-one

(1S,4R,7R)-7-chlorobicyclo[2.2.1]heptan-2-one (PubChem CID 15262521) has the molecular formula C7H9ClO and a molecular weight of 144.60 g/mol. Its IUPAC name is (1S,4R,7R)-7-chlorobicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R,7R)-7-chlorobicyclo[2.2.1]heptan-2-one
PubChem CID15262521
Molecular FormulaC7H9ClO
Molecular Weight144.60 g/mol
Exact Mass144.03
IUPAC Name(1S,4R,7R)-7-chlorobicyclo[2.2.1]heptan-2-one
SMILESO=C1C[C@H]2CC[C@@H]1[C@@H]2Cl
InChIInChI=1S/C7H9ClO/c8-7-4-1-2-5(7)6(9)3-4/h4-5,7H,1-3H2/t4-,5+,7-/m1/s1
InChIKeyYLRMBQJKJLCKDO-JCGDXUMPSA-N
XLogP1.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.60
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,4R,7R)-7-chlorobicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R,7R)-7-chlorobicyclo[2.2.1]heptan-2-one (CID 15262521) is (1S,4R,7R)-7-chlorobicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R,7R)-7-chlorobicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R,7R)-7-chlorobicyclo[2.2.1]heptan-2-one is O=C1C[C@H]2CC[C@@H]1[C@@H]2Cl.
What is the InChIKey of (1S,4R,7R)-7-chlorobicyclo[2.2.1]heptan-2-one?
The InChIKey is YLRMBQJKJLCKDO-JCGDXUMPSA-N. The full InChI is InChI=1S/C7H9ClO/c8-7-4-1-2-5(7)6(9)3-4/h4-5,7H,1-3H2/t4-,5+,7-/m1/s1.
What are the key properties of (1S,4R,7R)-7-chlorobicyclo[2.2.1]heptan-2-one?
(1S,4R,7R)-7-chlorobicyclo[2.2.1]heptan-2-one has a molecular weight of 144.60 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R)-7-chlorobicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 15262521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).