acetaldehyde;1-iodo-4-methylbenzene

C9H11IO — CID 142221579

IUPACacetaldehyde;1-iodo-4-methylbenzene
SMILESCC=O.Cc1ccc(I)cc1
InChIInChI=1S/C7H7I.C2H4O/c1-6-2-4-7(8)5-3-6;1-2-3/h2-5H,1H3;2H,1H3
InChIKeyVXAZKOJFBWPIPJ-UHFFFAOYSA-N
MW262.09 g/mol
LogP2.80
Rot. Bonds

About acetaldehyde;1-iodo-4-methylbenzene

acetaldehyde;1-iodo-4-methylbenzene (PubChem CID 142221579) has the molecular formula C9H11IO and a molecular weight of 262.09 g/mol. Its IUPAC name is acetaldehyde;1-iodo-4-methylbenzene.

Molecular Properties

Compound Nameacetaldehyde;1-iodo-4-methylbenzene
PubChem CID142221579
Molecular FormulaC9H11IO
Molecular Weight262.09 g/mol
Exact Mass261.99
IUPAC Nameacetaldehyde;1-iodo-4-methylbenzene
SMILESCC=O.Cc1ccc(I)cc1
InChIInChI=1S/C7H7I.C2H4O/c1-6-2-4-7(8)5-3-6;1-2-3/h2-5H,1H3;2H,1H3
InChIKeyVXAZKOJFBWPIPJ-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.09
LogP ≤ 52.80
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

acetaldehyde;iodobenzene
CID 159105616
1-iodo-4-[2-(4-methylphenyl)ethyl]benzene
CID 118487182
acetaldehyde;4-methylbenzoic acid
CID 88694515
(Z)-3-(4-iodophenyl)-3-(4-methylphenyl)prop-2-en-1-ol
CID 19261799
(E)-3-(4-iodophenyl)-3-(4-methylphenyl)prop-2-en-1-ol
CID 67145582
cobalt;bis(1,4-xylene)
CID 67859603
methane;pentakis(1,4-xylene)
CID 160760083
platinum;1,4-xylene
CID 173034643
1-iodo-4-methylbenzene;2-methylbenzenesulfonic acid
CID 175078535
2-(4-iodophenyl)-1,3,5-trimethylbenzene
CID 71396711
N-[(4-iodophenyl)methyl]-4-methylaniline
CID 60674684
1-iodo-4-methylbenzene;1,3-thiazole
CID 174697034

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-iodo-4-methylbenzene?
The IUPAC name of acetaldehyde;1-iodo-4-methylbenzene (CID 142221579) is acetaldehyde;1-iodo-4-methylbenzene.
What is the SMILES notation for acetaldehyde;1-iodo-4-methylbenzene?
The canonical SMILES for acetaldehyde;1-iodo-4-methylbenzene is CC=O.Cc1ccc(I)cc1.
What is the InChIKey of acetaldehyde;1-iodo-4-methylbenzene?
The InChIKey is VXAZKOJFBWPIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7I.C2H4O/c1-6-2-4-7(8)5-3-6;1-2-3/h2-5H,1H3;2H,1H3.
What are the key properties of acetaldehyde;1-iodo-4-methylbenzene?
acetaldehyde;1-iodo-4-methylbenzene has a molecular weight of 262.09 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-iodo-4-methylbenzene is sourced from PubChem (CID 142221579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).