3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethoxybenzaldehyde

C12H13N3O4 — CID 117412054

IUPAC3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(-c2noc(CN)n2)c1OC
InChIInChI=1S/C12H13N3O4/c1-17-9-4-7(6-16)3-8(11(9)18-2)12-14-10(5-13)19-15-12/h3-4,6H,5,13H2,1-2H3
InChIKeyNFBLSAKZCLQWFS-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.02
Rot. Bonds5

About 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethoxybenzaldehyde

3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethoxybenzaldehyde (PubChem CID 117412054) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethoxybenzaldehyde
PubChem CID117412054
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(-c2noc(CN)n2)c1OC
InChIInChI=1S/C12H13N3O4/c1-17-9-4-7(6-16)3-8(11(9)18-2)12-14-10(5-13)19-15-12/h3-4,6H,5,13H2,1-2H3
InChIKeyNFBLSAKZCLQWFS-UHFFFAOYSA-N
XLogP1.02
TPSA100.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-ethyl-2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117412438
[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 86261810
[3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117430536
[3-(2,5-dimethoxy-4-propylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117444257
[3-(4-methoxy-2,3,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82479882
[3-(4,5-difluoro-2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117430541
[3-(2-chloro-3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117427190
[3-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82390048
[3-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117444259
[3-(2,5-difluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117354397
[3-(2,3-dimethoxy-4,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117412435
[3-(6-ethyl-2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117412430

Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethoxybenzaldehyde?
The IUPAC name of 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethoxybenzaldehyde (CID 117412054) is 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethoxybenzaldehyde.
What is the SMILES notation for 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethoxybenzaldehyde?
The canonical SMILES for 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethoxybenzaldehyde is COc1cc(C=O)cc(-c2noc(CN)n2)c1OC.
What is the InChIKey of 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethoxybenzaldehyde?
The InChIKey is NFBLSAKZCLQWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-17-9-4-7(6-16)3-8(11(9)18-2)12-14-10(5-13)19-15-12/h3-4,6H,5,13H2,1-2H3.
What are the key properties of 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethoxybenzaldehyde?
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethoxybenzaldehyde has a molecular weight of 263.25 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethoxybenzaldehyde is sourced from PubChem (CID 117412054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).