(2,3-dichlorophenyl) (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C16H16Cl2O3 — CID 50985733

IUPAC(2,3-dichlorophenyl) (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(Oc1cccc(Cl)c1Cl)C1C[C@H]2CCC[C@H](C1)C2=O
InChIInChI=1S/C16H16Cl2O3/c17-12-5-2-6-13(14(12)18)21-16(20)11-7-9-3-1-4-10(8-11)15(9)19/h2,5-6,9-11H,1,3-4,7-8H2/t9-,10-/m1/s1
InChIKeyCNVHDMRQQBKGJZ-NXEZZACHSA-N
MW327.21 g/mol
LogP4.29
Rot. Bonds2

About (2,3-dichlorophenyl) (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

(2,3-dichlorophenyl) (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 50985733) has the molecular formula C16H16Cl2O3 and a molecular weight of 327.21 g/mol. Its IUPAC name is (2,3-dichlorophenyl) (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name(2,3-dichlorophenyl) (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID50985733
Molecular FormulaC16H16Cl2O3
Molecular Weight327.21 g/mol
Exact Mass326.05
IUPAC Name(2,3-dichlorophenyl) (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(Oc1cccc(Cl)c1Cl)C1C[C@H]2CCC[C@H](C1)C2=O
InChIInChI=1S/C16H16Cl2O3/c17-12-5-2-6-13(14(12)18)21-16(20)11-7-9-3-1-4-10(8-11)15(9)19/h2,5-6,9-11H,1,3-4,7-8H2/t9-,10-/m1/s1
InChIKeyCNVHDMRQQBKGJZ-NXEZZACHSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl) (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of (2,3-dichlorophenyl) (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 50985733) is (2,3-dichlorophenyl) (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for (2,3-dichlorophenyl) (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for (2,3-dichlorophenyl) (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is O=C(Oc1cccc(Cl)c1Cl)C1C[C@H]2CCC[C@H](C1)C2=O.
What is the InChIKey of (2,3-dichlorophenyl) (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is CNVHDMRQQBKGJZ-NXEZZACHSA-N. The full InChI is InChI=1S/C16H16Cl2O3/c17-12-5-2-6-13(14(12)18)21-16(20)11-7-9-3-1-4-10(8-11)15(9)19/h2,5-6,9-11H,1,3-4,7-8H2/t9-,10-/m1/s1.
What are the key properties of (2,3-dichlorophenyl) (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
(2,3-dichlorophenyl) (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 327.21 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl) (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 50985733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).