4-(2-chloro-2-oxoethyl)cyclohexane-1-carbonyl chloride

C9H12Cl2O2 — CID 170407759

IUPAC4-(2-chloro-2-oxoethyl)cyclohexane-1-carbonyl chloride
SMILESO=C(Cl)CC1CCC(C(=O)Cl)CC1
InChIInChI=1S/C9H12Cl2O2/c10-8(12)5-6-1-3-7(4-2-6)9(11)13/h6-7H,1-5H2
InChIKeyHHYBPEZWYVBKEZ-UHFFFAOYSA-N
MW223.10 g/mol
LogP2.71
Rot. Bonds3

About 4-(2-chloro-2-oxoethyl)cyclohexane-1-carbonyl chloride

4-(2-chloro-2-oxoethyl)cyclohexane-1-carbonyl chloride (PubChem CID 170407759) has the molecular formula C9H12Cl2O2 and a molecular weight of 223.10 g/mol. Its IUPAC name is 4-(2-chloro-2-oxoethyl)cyclohexane-1-carbonyl chloride.

Molecular Properties

Compound Name4-(2-chloro-2-oxoethyl)cyclohexane-1-carbonyl chloride
PubChem CID170407759
Molecular FormulaC9H12Cl2O2
Molecular Weight223.10 g/mol
Exact Mass222.02
IUPAC Name4-(2-chloro-2-oxoethyl)cyclohexane-1-carbonyl chloride
SMILESO=C(Cl)CC1CCC(C(=O)Cl)CC1
InChIInChI=1S/C9H12Cl2O2/c10-8(12)5-6-1-3-7(4-2-6)9(11)13/h6-7H,1-5H2
InChIKeyHHYBPEZWYVBKEZ-UHFFFAOYSA-N
XLogP2.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.10
LogP ≤ 52.71
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 4-(2-chloro-2-oxoethyl)cyclohexane-1-carbonyl chloride?
The IUPAC name of 4-(2-chloro-2-oxoethyl)cyclohexane-1-carbonyl chloride (CID 170407759) is 4-(2-chloro-2-oxoethyl)cyclohexane-1-carbonyl chloride.
What is the SMILES notation for 4-(2-chloro-2-oxoethyl)cyclohexane-1-carbonyl chloride?
The canonical SMILES for 4-(2-chloro-2-oxoethyl)cyclohexane-1-carbonyl chloride is O=C(Cl)CC1CCC(C(=O)Cl)CC1.
What is the InChIKey of 4-(2-chloro-2-oxoethyl)cyclohexane-1-carbonyl chloride?
The InChIKey is HHYBPEZWYVBKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2O2/c10-8(12)5-6-1-3-7(4-2-6)9(11)13/h6-7H,1-5H2.
What are the key properties of 4-(2-chloro-2-oxoethyl)cyclohexane-1-carbonyl chloride?
4-(2-chloro-2-oxoethyl)cyclohexane-1-carbonyl chloride has a molecular weight of 223.10 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-2-oxoethyl)cyclohexane-1-carbonyl chloride is sourced from PubChem (CID 170407759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).