molecular iodine;2-oxopropanal

C3H4I2O2 — CID 158647886

IUPACmolecular iodine;2-oxopropanal
SMILESCC(=O)C=O.II
InChIInChI=1S/C3H4O2.I2/c1-3(5)2-4;1-2/h2H,1H3;
InChIKeyIBEREDRCWDHHQW-UHFFFAOYSA-N
MW325.87 g/mol
LogP1.55
Rot. Bonds1

About molecular iodine;2-oxopropanal

molecular iodine;2-oxopropanal (PubChem CID 158647886) has the molecular formula C3H4I2O2 and a molecular weight of 325.87 g/mol. Its IUPAC name is molecular iodine;2-oxopropanal.

Molecular Properties

Compound Namemolecular iodine;2-oxopropanal
PubChem CID158647886
Molecular FormulaC3H4I2O2
Molecular Weight325.87 g/mol
Exact Mass325.83
IUPAC Namemolecular iodine;2-oxopropanal
SMILESCC(=O)C=O.II
InChIInChI=1S/C3H4O2.I2/c1-3(5)2-4;1-2/h2H,1H3;
InChIKeyIBEREDRCWDHHQW-UHFFFAOYSA-N
XLogP1.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

oxaldehyde;2-oxopropanal
CID 22114514
butan-1-ol;2-oxopropanal
CID 159639130
(E)-hex-3-ene-2,5-dione
CID 5363639
(E)-3-bromo-2-methylprop-2-enal
CID 11008075
oxaldehydoyl 2-oxopropanoate
CID 54511142
2-oxopropanethial
CID 18364311
2-methyl(113C)prop-2-enal
CID 71749931
acetaldehyde;methane;propan-2-one
CID 159068439
acetic acid;formic acid;hydrogen peroxide
CID 172718921
acetic acid;(Z)-4-hydroxypent-3-en-2-one;molecular oxygen;2-oxopropanal;pentane-2,4-dione
CID 158600296
acetic acid;2-methylprop-2-enal;propan-2-one
CID 162217327
tris((Z)-4-oxopent-2-en-2-olate);ytterbium(3+)
CID 14455610

Frequently Asked Questions

What is the IUPAC name of molecular iodine;2-oxopropanal?
The IUPAC name of molecular iodine;2-oxopropanal (CID 158647886) is molecular iodine;2-oxopropanal.
What is the SMILES notation for molecular iodine;2-oxopropanal?
The canonical SMILES for molecular iodine;2-oxopropanal is CC(=O)C=O.II.
What is the InChIKey of molecular iodine;2-oxopropanal?
The InChIKey is IBEREDRCWDHHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2.I2/c1-3(5)2-4;1-2/h2H,1H3;.
What are the key properties of molecular iodine;2-oxopropanal?
molecular iodine;2-oxopropanal has a molecular weight of 325.87 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for molecular iodine;2-oxopropanal is sourced from PubChem (CID 158647886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).