(1R,4R,5R)-4-chloro-4,6,6-trimethylbicyclo[3.1.1]heptane-2,3-dione

C10H13ClO2 — CID 125484893

IUPAC(1R,4R,5R)-4-chloro-4,6,6-trimethylbicyclo[3.1.1]heptane-2,3-dione
SMILESCC1(C)[C@H]2C[C@H]1C(=O)C(=O)[C@]2(C)Cl
InChIInChI=1S/C10H13ClO2/c1-9(2)5-4-6(9)10(3,11)8(13)7(5)12/h5-6H,4H2,1-3H3/t5-,6+,10+/m0/s1
InChIKeyIAZLTONYTUDZST-BAJZRUMYSA-N
MW200.66 g/mol
LogP1.80
Rot. Bonds

About (1R,4R,5R)-4-chloro-4,6,6-trimethylbicyclo[3.1.1]heptane-2,3-dione

(1R,4R,5R)-4-chloro-4,6,6-trimethylbicyclo[3.1.1]heptane-2,3-dione (PubChem CID 125484893) has the molecular formula C10H13ClO2 and a molecular weight of 200.66 g/mol. Its IUPAC name is (1R,4R,5R)-4-chloro-4,6,6-trimethylbicyclo[3.1.1]heptane-2,3-dione.

Molecular Properties

Compound Name(1R,4R,5R)-4-chloro-4,6,6-trimethylbicyclo[3.1.1]heptane-2,3-dione
PubChem CID125484893
Molecular FormulaC10H13ClO2
Molecular Weight200.66 g/mol
Exact Mass200.06
IUPAC Name(1R,4R,5R)-4-chloro-4,6,6-trimethylbicyclo[3.1.1]heptane-2,3-dione
SMILESCC1(C)[C@H]2C[C@H]1C(=O)C(=O)[C@]2(C)Cl
InChIInChI=1S/C10H13ClO2/c1-9(2)5-4-6(9)10(3,11)8(13)7(5)12/h5-6H,4H2,1-3H3/t5-,6+,10+/m0/s1
InChIKeyIAZLTONYTUDZST-BAJZRUMYSA-N
XLogP1.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.66
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-4-chloro-4,6,6-trimethylbicyclo[3.1.1]heptane-2,3-dione?
The IUPAC name of (1R,4R,5R)-4-chloro-4,6,6-trimethylbicyclo[3.1.1]heptane-2,3-dione (CID 125484893) is (1R,4R,5R)-4-chloro-4,6,6-trimethylbicyclo[3.1.1]heptane-2,3-dione.
What is the SMILES notation for (1R,4R,5R)-4-chloro-4,6,6-trimethylbicyclo[3.1.1]heptane-2,3-dione?
The canonical SMILES for (1R,4R,5R)-4-chloro-4,6,6-trimethylbicyclo[3.1.1]heptane-2,3-dione is CC1(C)[C@H]2C[C@H]1C(=O)C(=O)[C@]2(C)Cl.
What is the InChIKey of (1R,4R,5R)-4-chloro-4,6,6-trimethylbicyclo[3.1.1]heptane-2,3-dione?
The InChIKey is IAZLTONYTUDZST-BAJZRUMYSA-N. The full InChI is InChI=1S/C10H13ClO2/c1-9(2)5-4-6(9)10(3,11)8(13)7(5)12/h5-6H,4H2,1-3H3/t5-,6+,10+/m0/s1.
What are the key properties of (1R,4R,5R)-4-chloro-4,6,6-trimethylbicyclo[3.1.1]heptane-2,3-dione?
(1R,4R,5R)-4-chloro-4,6,6-trimethylbicyclo[3.1.1]heptane-2,3-dione has a molecular weight of 200.66 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-4-chloro-4,6,6-trimethylbicyclo[3.1.1]heptane-2,3-dione is sourced from PubChem (CID 125484893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).