3-(oxan-3-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde

C9H12N2O3 — CID 115080133

IUPAC3-(oxan-3-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde
SMILESO=Cc1nc(CC2CCCOC2)no1
InChIInChI=1S/C9H12N2O3/c12-5-9-10-8(11-14-9)4-7-2-1-3-13-6-7/h5,7H,1-4,6H2
InChIKeyBWVPSUOQSUNLMX-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.85
Rot. Bonds3

About 3-(oxan-3-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde

3-(oxan-3-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde (PubChem CID 115080133) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-(oxan-3-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(oxan-3-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde
PubChem CID115080133
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-(oxan-3-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde
SMILESO=Cc1nc(CC2CCCOC2)no1
InChIInChI=1S/C9H12N2O3/c12-5-9-10-8(11-14-9)4-7-2-1-3-13-6-7/h5,7H,1-4,6H2
InChIKeyBWVPSUOQSUNLMX-UHFFFAOYSA-N
XLogP0.85
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole-5-carbaldehyde
CID 115080068
3-(oxan-3-ylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 115080678
1-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 103985754
3-[(1-methylpiperidin-2-yl)methyl]-1,2,4-oxadiazole-5-carbaldehyde
CID 115080126
1-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 103985614
1-[5-(oxan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115078600
3-(oxolan-3-ylmethyl)-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 103987943
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(oxan-3-yl)methanamine
CID 107911447
3-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-oxadiazole-5-carbaldehyde
CID 115415907
5-methyl-2-(oxan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 117155551
2-(oxan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-ol
CID 117155553
5-chloro-3-(cyclobutylmethyl)-1,2,4-oxadiazole
CID 130540118

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-3-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde?
The IUPAC name of 3-(oxan-3-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde (CID 115080133) is 3-(oxan-3-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde.
What is the SMILES notation for 3-(oxan-3-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde?
The canonical SMILES for 3-(oxan-3-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde is O=Cc1nc(CC2CCCOC2)no1.
What is the InChIKey of 3-(oxan-3-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde?
The InChIKey is BWVPSUOQSUNLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c12-5-9-10-8(11-14-9)4-7-2-1-3-13-6-7/h5,7H,1-4,6H2.
What are the key properties of 3-(oxan-3-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde?
3-(oxan-3-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde has a molecular weight of 196.21 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-3-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde is sourced from PubChem (CID 115080133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).