3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride

C10H13ClO — CID 19102317

IUPAC3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
SMILESCC1(C)C2C=CC(C2)C1C(=O)Cl
InChIInChI=1S/C10H13ClO/c1-10(2)7-4-3-6(5-7)8(10)9(11)12/h3-4,6-8H,5H2,1-2H3
InChIKeyXUCYGPULSFEFCE-UHFFFAOYSA-N
MW184.67 g/mol
LogP2.60
Rot. Bonds1

About 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride

3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride (PubChem CID 19102317) has the molecular formula C10H13ClO and a molecular weight of 184.67 g/mol. Its IUPAC name is 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride.

Molecular Properties

Compound Name3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
PubChem CID19102317
Molecular FormulaC10H13ClO
Molecular Weight184.67 g/mol
Exact Mass184.07
IUPAC Name3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
SMILESCC1(C)C2C=CC(C2)C1C(=O)Cl
InChIInChI=1S/C10H13ClO/c1-10(2)7-4-3-6(5-7)8(10)9(11)12/h3-4,6-8H,5H2,1-2H3
InChIKeyXUCYGPULSFEFCE-UHFFFAOYSA-N
XLogP2.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride?
The IUPAC name of 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride (CID 19102317) is 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride.
What is the SMILES notation for 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride?
The canonical SMILES for 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride is CC1(C)C2C=CC(C2)C1C(=O)Cl.
What is the InChIKey of 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride?
The InChIKey is XUCYGPULSFEFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO/c1-10(2)7-4-3-6(5-7)8(10)9(11)12/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride?
3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride has a molecular weight of 184.67 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride is sourced from PubChem (CID 19102317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).