2-[3-(1H-imidazol-2-ylmethyl)phenyl]acetaldehyde

C12H12N2O — CID 87890417

IUPAC2-[3-(1H-imidazol-2-ylmethyl)phenyl]acetaldehyde
SMILESO=CCc1cccc(Cc2ncc[nH]2)c1
InChIInChI=1S/C12H12N2O/c15-7-4-10-2-1-3-11(8-10)9-12-13-5-6-14-12/h1-3,5-8H,4,9H2,(H,13,14)
InChIKeyGQNRNTCOPAGSAU-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.74
Rot. Bonds4

About 2-[3-(1H-imidazol-2-ylmethyl)phenyl]acetaldehyde

2-[3-(1H-imidazol-2-ylmethyl)phenyl]acetaldehyde (PubChem CID 87890417) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-[3-(1H-imidazol-2-ylmethyl)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(1H-imidazol-2-ylmethyl)phenyl]acetaldehyde
PubChem CID87890417
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name2-[3-(1H-imidazol-2-ylmethyl)phenyl]acetaldehyde
SMILESO=CCc1cccc(Cc2ncc[nH]2)c1
InChIInChI=1S/C12H12N2O/c15-7-4-10-2-1-3-11(8-10)9-12-13-5-6-14-12/h1-3,5-8H,4,9H2,(H,13,14)
InChIKeyGQNRNTCOPAGSAU-UHFFFAOYSA-N
XLogP1.74
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.74
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 2-[3-(1H-imidazol-2-ylmethyl)phenyl]acetaldehyde?
The IUPAC name of 2-[3-(1H-imidazol-2-ylmethyl)phenyl]acetaldehyde (CID 87890417) is 2-[3-(1H-imidazol-2-ylmethyl)phenyl]acetaldehyde.
What is the SMILES notation for 2-[3-(1H-imidazol-2-ylmethyl)phenyl]acetaldehyde?
The canonical SMILES for 2-[3-(1H-imidazol-2-ylmethyl)phenyl]acetaldehyde is O=CCc1cccc(Cc2ncc[nH]2)c1.
What is the InChIKey of 2-[3-(1H-imidazol-2-ylmethyl)phenyl]acetaldehyde?
The InChIKey is GQNRNTCOPAGSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c15-7-4-10-2-1-3-11(8-10)9-12-13-5-6-14-12/h1-3,5-8H,4,9H2,(H,13,14).
What are the key properties of 2-[3-(1H-imidazol-2-ylmethyl)phenyl]acetaldehyde?
2-[3-(1H-imidazol-2-ylmethyl)phenyl]acetaldehyde has a molecular weight of 200.24 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-imidazol-2-ylmethyl)phenyl]acetaldehyde is sourced from PubChem (CID 87890417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).