2-[5-(7-bicyclo[4.1.0]heptanyl)-1,2,4-oxadiazol-3-yl]aniline

C15H17N3O — CID 79884910

IUPAC2-[5-(7-bicyclo[4.1.0]heptanyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccccc1-c1noc(C2C3CCCCC32)n1
InChIInChI=1S/C15H17N3O/c16-12-8-4-3-7-11(12)14-17-15(19-18-14)13-9-5-1-2-6-10(9)13/h3-4,7-10,13H,1-2,5-6,16H2
InChIKeyVQGVQNWASMHGRK-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.22
Rot. Bonds2

About 2-[5-(7-bicyclo[4.1.0]heptanyl)-1,2,4-oxadiazol-3-yl]aniline

2-[5-(7-bicyclo[4.1.0]heptanyl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 79884910) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[5-(7-bicyclo[4.1.0]heptanyl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name2-[5-(7-bicyclo[4.1.0]heptanyl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID79884910
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name2-[5-(7-bicyclo[4.1.0]heptanyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccccc1-c1noc(C2C3CCCCC32)n1
InChIInChI=1S/C15H17N3O/c16-12-8-4-3-7-11(12)14-17-15(19-18-14)13-9-5-1-2-6-10(9)13/h3-4,7-10,13H,1-2,5-6,16H2
InChIKeyVQGVQNWASMHGRK-UHFFFAOYSA-N
XLogP3.22
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline
CID 63903667
2-methyl-3-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline
CID 19330699
2-[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 177381757
2-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 62661065
3-(2-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 43102485
4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 60811920
4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 62716116
3-naphthalen-1-yl-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 103832593
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63344549
5-(7-bicyclo[4.1.0]heptanyl)-3-tert-butyl-1,2,4-oxadiazole
CID 102559233
3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 66031194
2-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]aniline
CID 113422241

Frequently Asked Questions

What is the IUPAC name of 2-[5-(7-bicyclo[4.1.0]heptanyl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 2-[5-(7-bicyclo[4.1.0]heptanyl)-1,2,4-oxadiazol-3-yl]aniline (CID 79884910) is 2-[5-(7-bicyclo[4.1.0]heptanyl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 2-[5-(7-bicyclo[4.1.0]heptanyl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 2-[5-(7-bicyclo[4.1.0]heptanyl)-1,2,4-oxadiazol-3-yl]aniline is Nc1ccccc1-c1noc(C2C3CCCCC32)n1.
What is the InChIKey of 2-[5-(7-bicyclo[4.1.0]heptanyl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is VQGVQNWASMHGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c16-12-8-4-3-7-11(12)14-17-15(19-18-14)13-9-5-1-2-6-10(9)13/h3-4,7-10,13H,1-2,5-6,16H2.
What are the key properties of 2-[5-(7-bicyclo[4.1.0]heptanyl)-1,2,4-oxadiazol-3-yl]aniline?
2-[5-(7-bicyclo[4.1.0]heptanyl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 255.32 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(7-bicyclo[4.1.0]heptanyl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 79884910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).