5-methyl-3-oxobicyclo[3.3.1]nonane-1-carbonyl chloride

C11H15ClO2 — CID 45081241

IUPAC5-methyl-3-oxobicyclo[3.3.1]nonane-1-carbonyl chloride
SMILESCC12CCCC(C(=O)Cl)(CC(=O)C1)C2
InChIInChI=1S/C11H15ClO2/c1-10-3-2-4-11(7-10,9(12)14)6-8(13)5-10/h2-7H2,1H3
InChIKeyRSOZPTGDJAJUMV-UHFFFAOYSA-N
MW214.69 g/mol
LogP2.68
Rot. Bonds1

About 5-methyl-3-oxobicyclo[3.3.1]nonane-1-carbonyl chloride

5-methyl-3-oxobicyclo[3.3.1]nonane-1-carbonyl chloride (PubChem CID 45081241) has the molecular formula C11H15ClO2 and a molecular weight of 214.69 g/mol. Its IUPAC name is 5-methyl-3-oxobicyclo[3.3.1]nonane-1-carbonyl chloride.

Molecular Properties

Compound Name5-methyl-3-oxobicyclo[3.3.1]nonane-1-carbonyl chloride
PubChem CID45081241
Molecular FormulaC11H15ClO2
Molecular Weight214.69 g/mol
Exact Mass214.08
IUPAC Name5-methyl-3-oxobicyclo[3.3.1]nonane-1-carbonyl chloride
SMILESCC12CCCC(C(=O)Cl)(CC(=O)C1)C2
InChIInChI=1S/C11H15ClO2/c1-10-3-2-4-11(7-10,9(12)14)6-8(13)5-10/h2-7H2,1H3
InChIKeyRSOZPTGDJAJUMV-UHFFFAOYSA-N
XLogP2.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.69
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-oxobicyclo[3.3.1]nonane-1-carbonyl chloride?
The IUPAC name of 5-methyl-3-oxobicyclo[3.3.1]nonane-1-carbonyl chloride (CID 45081241) is 5-methyl-3-oxobicyclo[3.3.1]nonane-1-carbonyl chloride.
What is the SMILES notation for 5-methyl-3-oxobicyclo[3.3.1]nonane-1-carbonyl chloride?
The canonical SMILES for 5-methyl-3-oxobicyclo[3.3.1]nonane-1-carbonyl chloride is CC12CCCC(C(=O)Cl)(CC(=O)C1)C2.
What is the InChIKey of 5-methyl-3-oxobicyclo[3.3.1]nonane-1-carbonyl chloride?
The InChIKey is RSOZPTGDJAJUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO2/c1-10-3-2-4-11(7-10,9(12)14)6-8(13)5-10/h2-7H2,1H3.
What are the key properties of 5-methyl-3-oxobicyclo[3.3.1]nonane-1-carbonyl chloride?
5-methyl-3-oxobicyclo[3.3.1]nonane-1-carbonyl chloride has a molecular weight of 214.69 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-oxobicyclo[3.3.1]nonane-1-carbonyl chloride is sourced from PubChem (CID 45081241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).