1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carbaldehyde

C11H13N3O2 — CID 66408352

IUPAC1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carbaldehyde
SMILESCCCc1nc(Cn2cccc2C=O)no1
InChIInChI=1S/C11H13N3O2/c1-2-4-11-12-10(13-16-11)7-14-6-3-5-9(14)8-15/h3,5-6,8H,2,4,7H2,1H3
InChIKeyZDIIRNCNTMVBLP-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.68
Rot. Bonds5

About 1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carbaldehyde

1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carbaldehyde (PubChem CID 66408352) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carbaldehyde
PubChem CID66408352
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carbaldehyde
SMILESCCCc1nc(Cn2cccc2C=O)no1
InChIInChI=1S/C11H13N3O2/c1-2-4-11-12-10(13-16-11)7-14-6-3-5-9(14)8-15/h3,5-6,8H,2,4,7H2,1H3
InChIKeyZDIIRNCNTMVBLP-UHFFFAOYSA-N
XLogP1.68
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.68
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

N-[[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66402914
3-[(2-ethylimidazol-1-yl)methyl]-5-propyl-1,2,4-oxadiazole
CID 53193127
1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]indole-4-carbonitrile
CID 107919053
3-[(5-methylindol-1-yl)methyl]-5-propyl-1,2,4-oxadiazole
CID 116622908
3-[(6-bromoindol-1-yl)methyl]-5-propyl-1,2,4-oxadiazole
CID 116621916
N-methyl-1-[1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]indol-5-yl]methanamine
CID 102915694
2-methyl-N-[[1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 66401056
1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxopyridine-3-carbonitrile
CID 113233717
1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]indole-2,3-dione
CID 61495391
N-methyl-1-[1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]indol-3-yl]methanamine
CID 66407767
N-methyl-1-[1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79105863
5-propyl-3-[(2-propylbenzimidazol-1-yl)methyl]-1,2,4-oxadiazole
CID 115591565

Frequently Asked Questions

What is the IUPAC name of 1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carbaldehyde (CID 66408352) is 1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carbaldehyde is CCCc1nc(Cn2cccc2C=O)no1.
What is the InChIKey of 1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carbaldehyde?
The InChIKey is ZDIIRNCNTMVBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-2-4-11-12-10(13-16-11)7-14-6-3-5-9(14)8-15/h3,5-6,8H,2,4,7H2,1H3.
What are the key properties of 1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carbaldehyde?
1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carbaldehyde has a molecular weight of 219.24 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 66408352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).