cycloheptanecarbonyl chloride

C8H13ClO — CID 12556870

IUPACcycloheptanecarbonyl chloride
SMILESO=C(Cl)C1CCCCCC1
InChIInChI=1S/C8H13ClO/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2
InChIKeyCIYPNZYEUZQIHN-UHFFFAOYSA-N
MW160.64 g/mol
LogP2.72
Rot. Bonds1

About cycloheptanecarbonyl chloride

cycloheptanecarbonyl chloride (PubChem CID 12556870) has the molecular formula C8H13ClO and a molecular weight of 160.64 g/mol. Its IUPAC name is cycloheptanecarbonyl chloride.

Molecular Properties

Compound Namecycloheptanecarbonyl chloride
PubChem CID12556870
Molecular FormulaC8H13ClO
Molecular Weight160.64 g/mol
Exact Mass160.07
IUPAC Namecycloheptanecarbonyl chloride
SMILESO=C(Cl)C1CCCCCC1
InChIInChI=1S/C8H13ClO/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2
InChIKeyCIYPNZYEUZQIHN-UHFFFAOYSA-N
XLogP2.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.64
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 cycloheptanecarbonyl chloride?
The IUPAC name of cycloheptanecarbonyl chloride (CID 12556870) is cycloheptanecarbonyl chloride.
What is the SMILES notation for cycloheptanecarbonyl chloride?
The canonical SMILES for cycloheptanecarbonyl chloride is O=C(Cl)C1CCCCCC1.
What is the InChIKey of cycloheptanecarbonyl chloride?
The InChIKey is CIYPNZYEUZQIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2.
What are the key properties of cycloheptanecarbonyl chloride?
cycloheptanecarbonyl chloride has a molecular weight of 160.64 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptanecarbonyl chloride is sourced from PubChem (CID 12556870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).