3-chloro-5-ethylimidazole-4-carbaldehyde

C6H7ClN2O — CID 22058651

IUPAC3-chloro-5-ethylimidazole-4-carbaldehyde
SMILESCCc1ncn(Cl)c1C=O
InChIInChI=1S/C6H7ClN2O/c1-2-5-6(3-10)9(7)4-8-5/h3-4H,2H2,1H3
InChIKeyAHKRDZNXEDSAGY-UHFFFAOYSA-N
MW158.59 g/mol
LogP1.26
Rot. Bonds2

About 3-chloro-5-ethylimidazole-4-carbaldehyde

3-chloro-5-ethylimidazole-4-carbaldehyde (PubChem CID 22058651) has the molecular formula C6H7ClN2O and a molecular weight of 158.59 g/mol. Its IUPAC name is 3-chloro-5-ethylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-ethylimidazole-4-carbaldehyde
PubChem CID22058651
Molecular FormulaC6H7ClN2O
Molecular Weight158.59 g/mol
Exact Mass158.02
IUPAC Name3-chloro-5-ethylimidazole-4-carbaldehyde
SMILESCCc1ncn(Cl)c1C=O
InChIInChI=1S/C6H7ClN2O/c1-2-5-6(3-10)9(7)4-8-5/h3-4H,2H2,1H3
InChIKeyAHKRDZNXEDSAGY-UHFFFAOYSA-N
XLogP1.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.59
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethylimidazole-4-carbaldehyde?
The IUPAC name of 3-chloro-5-ethylimidazole-4-carbaldehyde (CID 22058651) is 3-chloro-5-ethylimidazole-4-carbaldehyde.
What is the SMILES notation for 3-chloro-5-ethylimidazole-4-carbaldehyde?
The canonical SMILES for 3-chloro-5-ethylimidazole-4-carbaldehyde is CCc1ncn(Cl)c1C=O.
What is the InChIKey of 3-chloro-5-ethylimidazole-4-carbaldehyde?
The InChIKey is AHKRDZNXEDSAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O/c1-2-5-6(3-10)9(7)4-8-5/h3-4H,2H2,1H3.
What are the key properties of 3-chloro-5-ethylimidazole-4-carbaldehyde?
3-chloro-5-ethylimidazole-4-carbaldehyde has a molecular weight of 158.59 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethylimidazole-4-carbaldehyde is sourced from PubChem (CID 22058651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).