2,6-dichloro-4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline

C13H13Cl2N3O2 — CID 116701463

IUPAC2,6-dichloro-4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC1(c2noc(-c3cc(Cl)c(N)c(Cl)c3)n2)CCC1
InChIInChI=1S/C13H13Cl2N3O2/c1-19-13(3-2-4-13)12-17-11(20-18-12)7-5-8(14)10(16)9(15)6-7/h5-6H,2-4,16H2,1H3
InChIKeyNASJIRGCNYEHGT-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.65
Rot. Bonds3

About 2,6-dichloro-4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline

2,6-dichloro-4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116701463) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is 2,6-dichloro-4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2,6-dichloro-4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116701463
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name2,6-dichloro-4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC1(c2noc(-c3cc(Cl)c(N)c(Cl)c3)n2)CCC1
InChIInChI=1S/C13H13Cl2N3O2/c1-19-13(3-2-4-13)12-17-11(20-18-12)7-5-8(14)10(16)9(15)6-7/h5-6H,2-4,16H2,1H3
InChIKeyNASJIRGCNYEHGT-UHFFFAOYSA-N
XLogP3.65
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.65
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-chloro-4-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]phenol
CID 137017762
2-bromo-5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813828
5-[3-(1-methoxycycloheptyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 116743136
4-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 104609706
5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701313
2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116741984
4-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 116741607
4-bromo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701438
5-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 104609683
6-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-1,3-benzothiazol-2-amine
CID 116701325
5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136857835
6-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 116701531

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2,6-dichloro-4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline (CID 116701463) is 2,6-dichloro-4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2,6-dichloro-4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2,6-dichloro-4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline is COC1(c2noc(-c3cc(Cl)c(N)c(Cl)c3)n2)CCC1.
What is the InChIKey of 2,6-dichloro-4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is NASJIRGCNYEHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-19-13(3-2-4-13)12-17-11(20-18-12)7-5-8(14)10(16)9(15)6-7/h5-6H,2-4,16H2,1H3.
What are the key properties of 2,6-dichloro-4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline?
2,6-dichloro-4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 314.17 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116701463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).