imidazole-1-carbaldehyde

C4H4N2O — CID 11083832

IUPACimidazole-1-carbaldehyde
SMILESO=Cn1ccnc1
InChIInChI=1S/C4H4N2O/c7-4-6-2-1-5-3-6/h1-4H
InChIKeyXBECWGJPSXHFCS-UHFFFAOYSA-N
MW96.09 g/mol
LogP-0.08
Rot. Bonds1

About imidazole-1-carbaldehyde

imidazole-1-carbaldehyde (PubChem CID 11083832) has the molecular formula C4H4N2O and a molecular weight of 96.09 g/mol. Its IUPAC name is imidazole-1-carbaldehyde.

Molecular Properties

Compound Nameimidazole-1-carbaldehyde
PubChem CID11083832
Molecular FormulaC4H4N2O
Molecular Weight96.09 g/mol
Exact Mass96.03
IUPAC Nameimidazole-1-carbaldehyde
SMILESO=Cn1ccnc1
InChIInChI=1S/C4H4N2O/c7-4-6-2-1-5-3-6/h1-4H
InChIKeyXBECWGJPSXHFCS-UHFFFAOYSA-N
XLogP-0.08
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.09
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-imidazol-1-yl-2-methylprop-2-en-1-ol
CID 67684988
octakis(1-ethenylimidazole);bis(nickel(2+));tetraisothiocyanate
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CID 175080366

Frequently Asked Questions

What is the IUPAC name of imidazole-1-carbaldehyde?
The IUPAC name of imidazole-1-carbaldehyde (CID 11083832) is imidazole-1-carbaldehyde.
What is the SMILES notation for imidazole-1-carbaldehyde?
The canonical SMILES for imidazole-1-carbaldehyde is O=Cn1ccnc1.
What is the InChIKey of imidazole-1-carbaldehyde?
The InChIKey is XBECWGJPSXHFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O/c7-4-6-2-1-5-3-6/h1-4H.
What are the key properties of imidazole-1-carbaldehyde?
imidazole-1-carbaldehyde has a molecular weight of 96.09 g/mol, XLogP of -0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for imidazole-1-carbaldehyde is sourced from PubChem (CID 11083832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).