(1R,3S,5R)-3-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one

C10H15ClO — CID 142037273

IUPAC(1R,3S,5R)-3-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
SMILESCC1(C)[C@H]2C[C@H](CCl)C(=O)[C@@H]1C2
InChIInChI=1S/C10H15ClO/c1-10(2)7-3-6(5-11)9(12)8(10)4-7/h6-8H,3-5H2,1-2H3/t6-,7+,8+/m1/s1
InChIKeyKYORWEBPEXDPOP-CSMHCCOUSA-N
MW186.68 g/mol
LogP2.48
Rot. Bonds1

About (1R,3S,5R)-3-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one

(1R,3S,5R)-3-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one (PubChem CID 142037273) has the molecular formula C10H15ClO and a molecular weight of 186.68 g/mol. Its IUPAC name is (1R,3S,5R)-3-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3S,5R)-3-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
PubChem CID142037273
Molecular FormulaC10H15ClO
Molecular Weight186.68 g/mol
Exact Mass186.08
IUPAC Name(1R,3S,5R)-3-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
SMILESCC1(C)[C@H]2C[C@H](CCl)C(=O)[C@@H]1C2
InChIInChI=1S/C10H15ClO/c1-10(2)7-3-6(5-11)9(12)8(10)4-7/h6-8H,3-5H2,1-2H3/t6-,7+,8+/m1/s1
InChIKeyKYORWEBPEXDPOP-CSMHCCOUSA-N
XLogP2.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.68
LogP ≤ 52.48
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 (1R,3S,5R)-3-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The IUPAC name of (1R,3S,5R)-3-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one (CID 142037273) is (1R,3S,5R)-3-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for (1R,3S,5R)-3-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The canonical SMILES for (1R,3S,5R)-3-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one is CC1(C)[C@H]2C[C@H](CCl)C(=O)[C@@H]1C2.
What is the InChIKey of (1R,3S,5R)-3-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The InChIKey is KYORWEBPEXDPOP-CSMHCCOUSA-N. The full InChI is InChI=1S/C10H15ClO/c1-10(2)7-3-6(5-11)9(12)8(10)4-7/h6-8H,3-5H2,1-2H3/t6-,7+,8+/m1/s1.
What are the key properties of (1R,3S,5R)-3-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
(1R,3S,5R)-3-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one has a molecular weight of 186.68 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-3-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 142037273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).