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

C13H14ClN3O2 — CID 103985661

IUPAC2-chloro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(-c2nc(CC3CCOC3)no2)ccc1Cl
InChIInChI=1S/C13H14ClN3O2/c14-10-2-1-9(6-11(10)15)13-16-12(17-19-13)5-8-3-4-18-7-8/h1-2,6,8H,3-5,7,15H2
InChIKeyLZQGCDCSKFFFGU-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.55
Rot. Bonds3

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

2-chloro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 103985661) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 2-chloro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID103985661
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name2-chloro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(-c2nc(CC3CCOC3)no2)ccc1Cl
InChIInChI=1S/C13H14ClN3O2/c14-10-2-1-9(6-11(10)15)13-16-12(17-19-13)5-8-3-4-18-7-8/h1-2,6,8H,3-5,7,15H2
InChIKeyLZQGCDCSKFFFGU-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
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

3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985715
2,4-dichloro-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985752
2,4-difluoro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985869
3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795571
2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985852
2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985859
4-methoxy-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985890
5-[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]-2-iodoaniline
CID 112754175
2-chloro-5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65094898
2-chloro-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43329989
2-methyl-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43103130
2-chloro-5-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62553257

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-chloro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 103985661) is 2-chloro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-chloro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1cc(-c2nc(CC3CCOC3)no2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is LZQGCDCSKFFFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c14-10-2-1-9(6-11(10)15)13-16-12(17-19-13)5-8-3-4-18-7-8/h1-2,6,8H,3-5,7,15H2.
What are the key properties of 2-chloro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
2-chloro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 279.73 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 103985661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).