2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline

C12H13N3O2 — CID 113305047

IUPAC2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
SMILESCOc1ccc(N)c(-c2nc(C3CC3)no2)c1
InChIInChI=1S/C12H13N3O2/c1-16-8-4-5-10(13)9(6-8)12-14-11(15-17-12)7-2-3-7/h4-7H,2-3,13H2,1H3
InChIKeyFYSHBWZTCJDSOI-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.20
Rot. Bonds3

About 2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline

2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline (PubChem CID 113305047) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline.

Molecular Properties

Compound Name2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
PubChem CID113305047
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
SMILESCOc1ccc(N)c(-c2nc(C3CC3)no2)c1
InChIInChI=1S/C12H13N3O2/c1-16-8-4-5-10(13)9(6-8)12-14-11(15-17-12)7-2-3-7/h4-7H,2-3,13H2,1H3
InChIKeyFYSHBWZTCJDSOI-UHFFFAOYSA-N
XLogP2.20
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
CID 115411915
4-methoxy-2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411862
4-methoxy-2-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411856
2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline
CID 80609645
4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 65329788
4-methoxy-2-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 115411779
2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline
CID 65391547
4-methoxy-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985890
3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)naphthalen-2-amine
CID 60921785
4-bromo-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65400419
4-chloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65401634
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
CID 115411790

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline?
The IUPAC name of 2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline (CID 113305047) is 2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline.
What is the SMILES notation for 2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline?
The canonical SMILES for 2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline is COc1ccc(N)c(-c2nc(C3CC3)no2)c1.
What is the InChIKey of 2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline?
The InChIKey is FYSHBWZTCJDSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-16-8-4-5-10(13)9(6-8)12-14-11(15-17-12)7-2-3-7/h4-7H,2-3,13H2,1H3.
What are the key properties of 2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline?
2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline has a molecular weight of 231.25 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline is sourced from PubChem (CID 113305047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).