1-(1-hydroxyethyl)imidazole-2-carbaldehyde

C6H8N2O2 — CID 166812072

IUPAC1-(1-hydroxyethyl)imidazole-2-carbaldehyde
SMILESCC(O)n1ccnc1C=O
InChIInChI=1S/C6H8N2O2/c1-5(10)8-3-2-7-6(8)4-9/h2-5,10H,1H3
InChIKeyAGTBJACQCQKVAJ-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.21
Rot. Bonds2

About 1-(1-hydroxyethyl)imidazole-2-carbaldehyde

1-(1-hydroxyethyl)imidazole-2-carbaldehyde (PubChem CID 166812072) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 1-(1-hydroxyethyl)imidazole-2-carbaldehyde.

Molecular Properties

Compound Name1-(1-hydroxyethyl)imidazole-2-carbaldehyde
PubChem CID166812072
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name1-(1-hydroxyethyl)imidazole-2-carbaldehyde
SMILESCC(O)n1ccnc1C=O
InChIInChI=1S/C6H8N2O2/c1-5(10)8-3-2-7-6(8)4-9/h2-5,10H,1H3
InChIKeyAGTBJACQCQKVAJ-UHFFFAOYSA-N
XLogP0.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxyethyl)imidazole-2-carbaldehyde?
The IUPAC name of 1-(1-hydroxyethyl)imidazole-2-carbaldehyde (CID 166812072) is 1-(1-hydroxyethyl)imidazole-2-carbaldehyde.
What is the SMILES notation for 1-(1-hydroxyethyl)imidazole-2-carbaldehyde?
The canonical SMILES for 1-(1-hydroxyethyl)imidazole-2-carbaldehyde is CC(O)n1ccnc1C=O.
What is the InChIKey of 1-(1-hydroxyethyl)imidazole-2-carbaldehyde?
The InChIKey is AGTBJACQCQKVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-5(10)8-3-2-7-6(8)4-9/h2-5,10H,1H3.
What are the key properties of 1-(1-hydroxyethyl)imidazole-2-carbaldehyde?
1-(1-hydroxyethyl)imidazole-2-carbaldehyde has a molecular weight of 140.14 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxyethyl)imidazole-2-carbaldehyde is sourced from PubChem (CID 166812072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).