1-chloro-2-oxocyclohexane-1-carbaldehyde

C7H9ClO2 — CID 14926891

IUPAC1-chloro-2-oxocyclohexane-1-carbaldehyde
SMILESO=CC1(Cl)CCCCC1=O
InChIInChI=1S/C7H9ClO2/c8-7(5-9)4-2-1-3-6(7)10/h5H,1-4H2
InChIKeyRARILIPCQKQSSG-UHFFFAOYSA-N
MW160.60 g/mol
LogP1.31
Rot. Bonds1

About 1-chloro-2-oxocyclohexane-1-carbaldehyde

1-chloro-2-oxocyclohexane-1-carbaldehyde (PubChem CID 14926891) has the molecular formula C7H9ClO2 and a molecular weight of 160.60 g/mol. Its IUPAC name is 1-chloro-2-oxocyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-chloro-2-oxocyclohexane-1-carbaldehyde
PubChem CID14926891
Molecular FormulaC7H9ClO2
Molecular Weight160.60 g/mol
Exact Mass160.03
IUPAC Name1-chloro-2-oxocyclohexane-1-carbaldehyde
SMILESO=CC1(Cl)CCCCC1=O
InChIInChI=1S/C7H9ClO2/c8-7(5-9)4-2-1-3-6(7)10/h5H,1-4H2
InChIKeyRARILIPCQKQSSG-UHFFFAOYSA-N
XLogP1.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-oxocyclohexane-1-carbaldehyde?
The IUPAC name of 1-chloro-2-oxocyclohexane-1-carbaldehyde (CID 14926891) is 1-chloro-2-oxocyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-chloro-2-oxocyclohexane-1-carbaldehyde?
The canonical SMILES for 1-chloro-2-oxocyclohexane-1-carbaldehyde is O=CC1(Cl)CCCCC1=O.
What is the InChIKey of 1-chloro-2-oxocyclohexane-1-carbaldehyde?
The InChIKey is RARILIPCQKQSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO2/c8-7(5-9)4-2-1-3-6(7)10/h5H,1-4H2.
What are the key properties of 1-chloro-2-oxocyclohexane-1-carbaldehyde?
1-chloro-2-oxocyclohexane-1-carbaldehyde has a molecular weight of 160.60 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-oxocyclohexane-1-carbaldehyde is sourced from PubChem (CID 14926891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).