2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline

C13H13Br2N3O2 — CID 103985859

IUPAC2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1c(Br)cc(Br)cc1-c1nc(CC2CCOC2)no1
InChIInChI=1S/C13H13Br2N3O2/c14-8-4-9(12(16)10(15)5-8)13-17-11(18-20-13)3-7-1-2-19-6-7/h4-5,7H,1-3,6,16H2
InChIKeyHOWXYQVBGIFHDW-UHFFFAOYSA-N
MW403.07 g/mol
LogP3.42
Rot. Bonds3

About 2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline

2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 103985859) has the molecular formula C13H13Br2N3O2 and a molecular weight of 403.07 g/mol. Its IUPAC name is 2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID103985859
Molecular FormulaC13H13Br2N3O2
Molecular Weight403.07 g/mol
Exact Mass400.94
IUPAC Name2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1c(Br)cc(Br)cc1-c1nc(CC2CCOC2)no1
InChIInChI=1S/C13H13Br2N3O2/c14-8-4-9(12(16)10(15)5-8)13-17-11(18-20-13)3-7-1-2-19-6-7/h4-5,7H,1-3,6,16H2
InChIKeyHOWXYQVBGIFHDW-UHFFFAOYSA-N
XLogP3.42
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.07
LogP ≤ 53.42
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

2,4-dichloro-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985752
3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795571
2,4-difluoro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985869
3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985715
2,4-dibromo-6-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 55177881
2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985852
2-chloro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985661
4-methoxy-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985890
3-(oxolan-3-ylmethyl)-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 103987943
2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4,6-dibromoaniline
CID 116808043
3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine
CID 103985662
(1R)-3-methyl-1-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104904297

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 103985859) is 2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1c(Br)cc(Br)cc1-c1nc(CC2CCOC2)no1.
What is the InChIKey of 2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is HOWXYQVBGIFHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2N3O2/c14-8-4-9(12(16)10(15)5-8)13-17-11(18-20-13)3-7-1-2-19-6-7/h4-5,7H,1-3,6,16H2.
What are the key properties of 2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 403.07 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 103985859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).