5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline

C13H14ClN3O2 — CID 116701313

IUPAC5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC1(c2noc(-c3ccc(Cl)cc3N)n2)CCC1
InChIInChI=1S/C13H14ClN3O2/c1-18-13(5-2-6-13)12-16-11(19-17-12)9-4-3-8(14)7-10(9)15/h3-4,7H,2,5-6,15H2,1H3
InChIKeyXSFHSWPGLKASHS-UHFFFAOYSA-N
MW279.73 g/mol
LogP3.00
Rot. Bonds3

About 5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline

5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116701313) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116701313
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC1(c2noc(-c3ccc(Cl)cc3N)n2)CCC1
InChIInChI=1S/C13H14ClN3O2/c1-18-13(5-2-6-13)12-16-11(19-17-12)9-4-3-8(14)7-10(9)15/h3-4,7H,2,5-6,15H2,1H3
InChIKeyXSFHSWPGLKASHS-UHFFFAOYSA-N
XLogP3.00
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 53.00
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

5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136857835
5-chloro-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136773854
5-bromo-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 104609673
4-fluoro-3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701424
4-iodo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701426
4-bromo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701438
3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 116701543
2-amino-6-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136954546
2,6-dichloro-4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701463
2-bromo-5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813828
2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116742047
4-chloro-3-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]phenol
CID 106503466

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline (CID 116701313) is 5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline is COC1(c2noc(-c3ccc(Cl)cc3N)n2)CCC1.
What is the InChIKey of 5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is XSFHSWPGLKASHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-18-13(5-2-6-13)12-16-11(19-17-12)9-4-3-8(14)7-10(9)15/h3-4,7H,2,5-6,15H2,1H3.
What are the key properties of 5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline?
5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 279.73 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116701313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).