5-methoxy-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline

C13H12N4O2 — CID 136984514

IUPAC5-methoxy-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1ccc(-c2nc(-c3ccc[nH]3)no2)c(N)c1
InChIInChI=1S/C13H12N4O2/c1-18-8-4-5-9(10(14)7-8)13-16-12(17-19-13)11-3-2-6-15-11/h2-7,15H,14H2,1H3
InChIKeyNONULJJKUXOQKK-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.32
Rot. Bonds3

About 5-methoxy-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline

5-methoxy-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 136984514) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 5-methoxy-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name5-methoxy-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID136984514
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name5-methoxy-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1ccc(-c2nc(-c3ccc[nH]3)no2)c(N)c1
InChIInChI=1S/C13H12N4O2/c1-18-8-4-5-9(10(14)7-8)13-16-12(17-19-13)11-3-2-6-15-11/h2-7,15H,14H2,1H3
InChIKeyNONULJJKUXOQKK-UHFFFAOYSA-N
XLogP2.32
TPSA89.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 115411776
2-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline
CID 137011816
5-methoxy-2-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 113305049
4-iodo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 136984308
5-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137001702
5-ethyl-3-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 136990328
5-methoxy-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411805
5-bromo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137001716
2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 136984510
2-(2-bromo-4-methoxyphenyl)-1H-pyrrole
CID 167495412
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
CID 115411790
N-methyl-2-[2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 136984550

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 5-methoxy-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 136984514) is 5-methoxy-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 5-methoxy-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 5-methoxy-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline is COc1ccc(-c2nc(-c3ccc[nH]3)no2)c(N)c1.
What is the InChIKey of 5-methoxy-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is NONULJJKUXOQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-18-8-4-5-9(10(14)7-8)13-16-12(17-19-13)11-3-2-6-15-11/h2-7,15H,14H2,1H3.
What are the key properties of 5-methoxy-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
5-methoxy-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 256.26 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 136984514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).