acetaldehyde;1H-imidazole

C5H8N2O — CID 22169426

IUPACacetaldehyde;1H-imidazole
SMILESCC=O.c1c[nH]cn1
InChIInChI=1S/C3H4N2.C2H4O/c1-2-5-3-4-1;1-2-3/h1-3H,(H,4,5);2H,1H3
InChIKeyXTBICVLSYZUJSQ-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.61
Rot. Bonds

About acetaldehyde;1H-imidazole

acetaldehyde;1H-imidazole (PubChem CID 22169426) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is acetaldehyde;1H-imidazole.

Molecular Properties

Compound Nameacetaldehyde;1H-imidazole
PubChem CID22169426
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Nameacetaldehyde;1H-imidazole
SMILESCC=O.c1c[nH]cn1
InChIInChI=1S/C3H4N2.C2H4O/c1-2-5-3-4-1;1-2-3/h1-3H,(H,4,5);2H,1H3
InChIKeyXTBICVLSYZUJSQ-UHFFFAOYSA-N
XLogP0.61
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1H-imidazole?
The IUPAC name of acetaldehyde;1H-imidazole (CID 22169426) is acetaldehyde;1H-imidazole.
What is the SMILES notation for acetaldehyde;1H-imidazole?
The canonical SMILES for acetaldehyde;1H-imidazole is CC=O.c1c[nH]cn1.
What is the InChIKey of acetaldehyde;1H-imidazole?
The InChIKey is XTBICVLSYZUJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.C2H4O/c1-2-5-3-4-1;1-2-3/h1-3H,(H,4,5);2H,1H3.
What are the key properties of acetaldehyde;1H-imidazole?
acetaldehyde;1H-imidazole has a molecular weight of 112.13 g/mol, XLogP of 0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1H-imidazole is sourced from PubChem (CID 22169426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).