acetaldehyde;butane-2,3-dione;molecular iodine;2,4,5-trimethyl-1H-imidazole

C12H20I2N2O3 — CID 161228444

IUPACacetaldehyde;butane-2,3-dione;molecular iodine;2,4,5-trimethyl-1H-imidazole
SMILESCC(=O)C(C)=O.CC=O.Cc1nc(C)c(C)[nH]1.II
InChIInChI=1S/C6H10N2.C4H6O2.C2H4O.I2/c1-4-5(2)8-6(3)7-4;1-3(5)4(2)6;1-2-3;1-2/h1-3H3,(H,7,8);1-2H3;2H,1H3;
InChIKeyUYKVVBRNEJSWNL-UHFFFAOYSA-N
MW494.11 g/mol
LogP3.48
Rot. Bonds1

About acetaldehyde;butane-2,3-dione;molecular iodine;2,4,5-trimethyl-1H-imidazole

acetaldehyde;butane-2,3-dione;molecular iodine;2,4,5-trimethyl-1H-imidazole (PubChem CID 161228444) has the molecular formula C12H20I2N2O3 and a molecular weight of 494.11 g/mol. Its IUPAC name is acetaldehyde;butane-2,3-dione;molecular iodine;2,4,5-trimethyl-1H-imidazole.

Molecular Properties

Compound Nameacetaldehyde;butane-2,3-dione;molecular iodine;2,4,5-trimethyl-1H-imidazole
PubChem CID161228444
Molecular FormulaC12H20I2N2O3
Molecular Weight494.11 g/mol
Exact Mass493.96
IUPAC Nameacetaldehyde;butane-2,3-dione;molecular iodine;2,4,5-trimethyl-1H-imidazole
SMILESCC(=O)C(C)=O.CC=O.Cc1nc(C)c(C)[nH]1.II
InChIInChI=1S/C6H10N2.C4H6O2.C2H4O.I2/c1-4-5(2)8-6(3)7-4;1-3(5)4(2)6;1-2-3;1-2/h1-3H3,(H,7,8);1-2H3;2H,1H3;
InChIKeyUYKVVBRNEJSWNL-UHFFFAOYSA-N
XLogP3.48
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.11
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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

1-(2,6-dimethyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone
CID 22110117
2-(2,5-dimethyl-1H-imidazol-4-yl)prop-2-enal
CID 141018141
4,5-dimethyl-1H-imidazole-2-carboxylic acid
CID 14474276
5,6-dimethyl-2-oxo-1H-pyrazine-3-carbonitrile
CID 58851982
zinc;tris(2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethyl-1H-imidazole);dinitrate
CID 139067880
acetaldehyde;methane;propan-2-one
CID 159068439
N-(2,4-difluorophenyl)-2,6-dimethyl-4-sulfanylidene-1H-pyrimidine-5-carboxamide
CID 67840861
methyl (2S)-2-amino-2-(4,5-dimethyl-1H-imidazol-2-yl)acetate
CID 102970145
2-(2,5-dimethyl-1H-imidazol-4-yl)butanoic acid
CID 82407763
2,4-dimethyl-5-nitro-1H-imidazole
CID 135554430
5-fluoro-2,4-dimethyl-1H-pyrimidin-6-one
CID 135416969
4-[(2,5-dimethyl-1H-imidazol-4-yl)methyl]-5-[[4-[(2,5-dimethyl-1H-imidazol-4-yl)methyl]-2-methyl-1H-imidazol-5-yl]methyl]-2-methyl-1H-imidazole
CID 59955696

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;butane-2,3-dione;molecular iodine;2,4,5-trimethyl-1H-imidazole?
The IUPAC name of acetaldehyde;butane-2,3-dione;molecular iodine;2,4,5-trimethyl-1H-imidazole (CID 161228444) is acetaldehyde;butane-2,3-dione;molecular iodine;2,4,5-trimethyl-1H-imidazole.
What is the SMILES notation for acetaldehyde;butane-2,3-dione;molecular iodine;2,4,5-trimethyl-1H-imidazole?
The canonical SMILES for acetaldehyde;butane-2,3-dione;molecular iodine;2,4,5-trimethyl-1H-imidazole is CC(=O)C(C)=O.CC=O.Cc1nc(C)c(C)[nH]1.II.
What is the InChIKey of acetaldehyde;butane-2,3-dione;molecular iodine;2,4,5-trimethyl-1H-imidazole?
The InChIKey is UYKVVBRNEJSWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.C4H6O2.C2H4O.I2/c1-4-5(2)8-6(3)7-4;1-3(5)4(2)6;1-2-3;1-2/h1-3H3,(H,7,8);1-2H3;2H,1H3;.
What are the key properties of acetaldehyde;butane-2,3-dione;molecular iodine;2,4,5-trimethyl-1H-imidazole?
acetaldehyde;butane-2,3-dione;molecular iodine;2,4,5-trimethyl-1H-imidazole has a molecular weight of 494.11 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;butane-2,3-dione;molecular iodine;2,4,5-trimethyl-1H-imidazole is sourced from PubChem (CID 161228444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).