2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde

C12H12N2O2 — CID 115080556

IUPAC2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde
SMILESCc1cccc(Cc2noc(CC=O)n2)c1
InChIInChI=1S/C12H12N2O2/c1-9-3-2-4-10(7-9)8-11-13-12(5-6-15)16-14-11/h2-4,6-7H,5,8H2,1H3
InChIKeyGKIXSPWOVHQIJG-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.71
Rot. Bonds4

About 2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde

2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde (PubChem CID 115080556) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde
PubChem CID115080556
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde
SMILESCc1cccc(Cc2noc(CC=O)n2)c1
InChIInChI=1S/C12H12N2O2/c1-9-3-2-4-10(7-9)8-11-13-12(5-6-15)16-14-11/h2-4,6-7H,5,8H2,1H3
InChIKeyGKIXSPWOVHQIJG-UHFFFAOYSA-N
XLogP1.71
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde
CID 115080575
1-amino-2-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 66001988
N-methyl-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63350989
2-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]acetaldehyde
CID 115078816
N-methyl-2-[5-[2-(3-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 62365728
1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
CID 115078790
4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 63345462
4-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63345504
(1S,2R)-1-amino-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 104965432
N,4-dimethyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63351247
3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540050
2-methyl-5-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 63844920

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde?
The IUPAC name of 2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde (CID 115080556) is 2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde.
What is the SMILES notation for 2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde?
The canonical SMILES for 2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde is Cc1cccc(Cc2noc(CC=O)n2)c1.
What is the InChIKey of 2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde?
The InChIKey is GKIXSPWOVHQIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9-3-2-4-10(7-9)8-11-13-12(5-6-15)16-14-11/h2-4,6-7H,5,8H2,1H3.
What are the key properties of 2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde?
2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde has a molecular weight of 216.24 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde is sourced from PubChem (CID 115080556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).