2-bromo-6-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline

C15H18BrN3O — CID 63113320

IUPAC2-bromo-6-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC1CCCC(c2noc(-c3cccc(Br)c3N)n2)C1
InChIInChI=1S/C15H18BrN3O/c1-9-4-2-5-10(8-9)14-18-15(20-19-14)11-6-3-7-12(16)13(11)17/h3,6-7,9-10H,2,4-5,8,17H2,1H3
InChIKeyDVJWPGFURXHAQN-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.38
Rot. Bonds2

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

2-bromo-6-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 63113320) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-bromo-6-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-bromo-6-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID63113320
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name2-bromo-6-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC1CCCC(c2noc(-c3cccc(Br)c3N)n2)C1
InChIInChI=1S/C15H18BrN3O/c1-9-4-2-5-10(8-9)14-18-15(20-19-14)11-6-3-7-12(16)13(11)17/h3,6-7,9-10H,2,4-5,8,17H2,1H3
InChIKeyDVJWPGFURXHAQN-UHFFFAOYSA-N
XLogP4.38
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-bromo-6-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline (CID 63113320) is 2-bromo-6-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-bromo-6-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-bromo-6-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline is CC1CCCC(c2noc(-c3cccc(Br)c3N)n2)C1.
What is the InChIKey of 2-bromo-6-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is DVJWPGFURXHAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-9-4-2-5-10(8-9)14-18-15(20-19-14)11-6-3-7-12(16)13(11)17/h3,6-7,9-10H,2,4-5,8,17H2,1H3.
What are the key properties of 2-bromo-6-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline?
2-bromo-6-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 336.23 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 63113320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).