1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde

C6H5IO — CID 142719802

IUPAC1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde
SMILESO=CC1=CC=IC=C1
InChIInChI=1S/C6H5IO/c8-5-6-1-3-7-4-2-6/h1-5H
InChIKeyALKFNSOJCDCXLA-UHFFFAOYSA-N
MW220.01 g/mol
LogP1.41
Rot. Bonds1

About 1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde

1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde (PubChem CID 142719802) has the molecular formula C6H5IO and a molecular weight of 220.01 g/mol. Its IUPAC name is 1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde.

Molecular Properties

Compound Name1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde
PubChem CID142719802
Molecular FormulaC6H5IO
Molecular Weight220.01 g/mol
Exact Mass219.94
IUPAC Name1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde
SMILESO=CC1=CC=IC=C1
InChIInChI=1S/C6H5IO/c8-5-6-1-3-7-4-2-6/h1-5H
InChIKeyALKFNSOJCDCXLA-UHFFFAOYSA-N
XLogP1.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.01
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cyclohepta-1,3,4,6-tetraene-1-carbaldehyde
CID 123878232
1,1\'-Ferrocenedicarboxaldehyde
CID 11770601
3-(bromomethyl)-1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde
CID 142719289
N-acetyl-N-[(1R,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexyl]propanamide
CID 163572990
cyclohepta-1,3,6-triene-1-carbaldehyde;methoxymethane;propan-1-amine
CID 145370697
5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde
CID 87323024
5-phenylcyclohepta-1,3,6-triene-1-carbaldehyde
CID 142196065
6-methylbicyclo[4.1.0]hepta-2,4-diene-3-carbaldehyde
CID 147217206
2-oxo-1H-pyridin-1-ium-4-carbaldehyde
CID 143496817
1,2-dihydropyridine-5-carbaldehyde
CID 19045893
9H-benzo[7]annulene-7-carbaldehyde
CID 143210537
2-ethyl-5-propan-2-ylbenzaldehyde
CID 105436611

Frequently Asked Questions

What is the IUPAC name of 1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde?
The IUPAC name of 1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde (CID 142719802) is 1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde.
What is the SMILES notation for 1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde?
The canonical SMILES for 1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde is O=CC1=CC=IC=C1.
What is the InChIKey of 1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde?
The InChIKey is ALKFNSOJCDCXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IO/c8-5-6-1-3-7-4-2-6/h1-5H.
What are the key properties of 1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde?
1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde has a molecular weight of 220.01 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde is sourced from PubChem (CID 142719802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).