3-iodocyclohexane-1-carbaldehyde

C7H11IO — CID 133056563

IUPAC3-iodocyclohexane-1-carbaldehyde
SMILESO=CC1CCCC(I)C1
InChIInChI=1S/C7H11IO/c8-7-3-1-2-6(4-7)5-9/h5-7H,1-4H2
InChIKeyNQTIZDWEVCCPPG-UHFFFAOYSA-N
MW238.07 g/mol
LogP2.18
Rot. Bonds1

About 3-iodocyclohexane-1-carbaldehyde

3-iodocyclohexane-1-carbaldehyde (PubChem CID 133056563) has the molecular formula C7H11IO and a molecular weight of 238.07 g/mol. Its IUPAC name is 3-iodocyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name3-iodocyclohexane-1-carbaldehyde
PubChem CID133056563
Molecular FormulaC7H11IO
Molecular Weight238.07 g/mol
Exact Mass237.99
IUPAC Name3-iodocyclohexane-1-carbaldehyde
SMILESO=CC1CCCC(I)C1
InChIInChI=1S/C7H11IO/c8-7-3-1-2-6(4-7)5-9/h5-7H,1-4H2
InChIKeyNQTIZDWEVCCPPG-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.07
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodocyclohexane-1-carbaldehyde?
The IUPAC name of 3-iodocyclohexane-1-carbaldehyde (CID 133056563) is 3-iodocyclohexane-1-carbaldehyde.
What is the SMILES notation for 3-iodocyclohexane-1-carbaldehyde?
The canonical SMILES for 3-iodocyclohexane-1-carbaldehyde is O=CC1CCCC(I)C1.
What is the InChIKey of 3-iodocyclohexane-1-carbaldehyde?
The InChIKey is NQTIZDWEVCCPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11IO/c8-7-3-1-2-6(4-7)5-9/h5-7H,1-4H2.
What are the key properties of 3-iodocyclohexane-1-carbaldehyde?
3-iodocyclohexane-1-carbaldehyde has a molecular weight of 238.07 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodocyclohexane-1-carbaldehyde is sourced from PubChem (CID 133056563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).