2-chlorooxane-4-carbaldehyde

C6H9ClO2 — CID 87356208

IUPAC2-chlorooxane-4-carbaldehyde
SMILESO=CC1CCOC(Cl)C1
InChIInChI=1S/C6H9ClO2/c7-6-3-5(4-8)1-2-9-6/h4-6H,1-3H2
InChIKeyBKAANNMEAHBOEG-UHFFFAOYSA-N
MW148.59 g/mol
LogP1.18
Rot. Bonds1

About 2-chlorooxane-4-carbaldehyde

2-chlorooxane-4-carbaldehyde (PubChem CID 87356208) has the molecular formula C6H9ClO2 and a molecular weight of 148.59 g/mol. Its IUPAC name is 2-chlorooxane-4-carbaldehyde.

Molecular Properties

Compound Name2-chlorooxane-4-carbaldehyde
PubChem CID87356208
Molecular FormulaC6H9ClO2
Molecular Weight148.59 g/mol
Exact Mass148.03
IUPAC Name2-chlorooxane-4-carbaldehyde
SMILESO=CC1CCOC(Cl)C1
InChIInChI=1S/C6H9ClO2/c7-6-3-5(4-8)1-2-9-6/h4-6H,1-3H2
InChIKeyBKAANNMEAHBOEG-UHFFFAOYSA-N
XLogP1.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.59
LogP ≤ 51.18
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chlorooxane-4-carbaldehyde?
The IUPAC name of 2-chlorooxane-4-carbaldehyde (CID 87356208) is 2-chlorooxane-4-carbaldehyde.
What is the SMILES notation for 2-chlorooxane-4-carbaldehyde?
The canonical SMILES for 2-chlorooxane-4-carbaldehyde is O=CC1CCOC(Cl)C1.
What is the InChIKey of 2-chlorooxane-4-carbaldehyde?
The InChIKey is BKAANNMEAHBOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO2/c7-6-3-5(4-8)1-2-9-6/h4-6H,1-3H2.
What are the key properties of 2-chlorooxane-4-carbaldehyde?
2-chlorooxane-4-carbaldehyde has a molecular weight of 148.59 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorooxane-4-carbaldehyde is sourced from PubChem (CID 87356208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).