cyclohex-3-ene-1-carbonyl chloride

C7H9ClO — CID 523058

IUPACcyclohex-3-ene-1-carbonyl chloride
SMILESO=C(Cl)C1CC=CCC1
InChIInChI=1S/C7H9ClO/c8-7(9)6-4-2-1-3-5-6/h1-2,6H,3-5H2
InChIKeyCXWMHIRIXVNVQN-UHFFFAOYSA-N
MW144.60 g/mol
LogP2.11
Rot. Bonds1

About cyclohex-3-ene-1-carbonyl chloride

cyclohex-3-ene-1-carbonyl chloride (PubChem CID 523058) has the molecular formula C7H9ClO and a molecular weight of 144.60 g/mol. Its IUPAC name is cyclohex-3-ene-1-carbonyl chloride.

Molecular Properties

Compound Namecyclohex-3-ene-1-carbonyl chloride
PubChem CID523058
Molecular FormulaC7H9ClO
Molecular Weight144.60 g/mol
Exact Mass144.03
IUPAC Namecyclohex-3-ene-1-carbonyl chloride
SMILESO=C(Cl)C1CC=CCC1
InChIInChI=1S/C7H9ClO/c8-7(9)6-4-2-1-3-5-6/h1-2,6H,3-5H2
InChIKeyCXWMHIRIXVNVQN-UHFFFAOYSA-N
XLogP2.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.60
LogP ≤ 52.11
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 cyclohex-3-ene-1-carbonyl chloride?
The IUPAC name of cyclohex-3-ene-1-carbonyl chloride (CID 523058) is cyclohex-3-ene-1-carbonyl chloride.
What is the SMILES notation for cyclohex-3-ene-1-carbonyl chloride?
The canonical SMILES for cyclohex-3-ene-1-carbonyl chloride is O=C(Cl)C1CC=CCC1.
What is the InChIKey of cyclohex-3-ene-1-carbonyl chloride?
The InChIKey is CXWMHIRIXVNVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO/c8-7(9)6-4-2-1-3-5-6/h1-2,6H,3-5H2.
What are the key properties of cyclohex-3-ene-1-carbonyl chloride?
cyclohex-3-ene-1-carbonyl chloride has a molecular weight of 144.60 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-ene-1-carbonyl chloride is sourced from PubChem (CID 523058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).