1-[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

C12H11ClIN3O — CID 120860016

IUPAC1-[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESNC1(c2noc(-c3cc(I)ccc3Cl)n2)CCC1
InChIInChI=1S/C12H11ClIN3O/c13-9-3-2-7(14)6-8(9)10-16-11(17-18-10)12(15)4-1-5-12/h2-3,6H,1,4-5,15H2
InChIKeyCOCDYRJKWAQRJG-UHFFFAOYSA-N
MW375.60 g/mol
LogP3.33
Rot. Bonds2

About 1-[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

1-[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (PubChem CID 120860016) has the molecular formula C12H11ClIN3O and a molecular weight of 375.60 g/mol. Its IUPAC name is 1-[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
PubChem CID120860016
Molecular FormulaC12H11ClIN3O
Molecular Weight375.60 g/mol
Exact Mass374.96
IUPAC Name1-[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESNC1(c2noc(-c3cc(I)ccc3Cl)n2)CCC1
InChIInChI=1S/C12H11ClIN3O/c13-9-3-2-7(14)6-8(9)10-16-11(17-18-10)12(15)4-1-5-12/h2-3,6H,1,4-5,15H2
InChIKeyCOCDYRJKWAQRJG-UHFFFAOYSA-N
XLogP3.33
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.60
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863388
1-[5-(2-chloro-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851298
1-[5-(2,4-dichloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862076
1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863340
1-[5-(2-chloro-4-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859270
1-[5-(2-chloro-4-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120850939
1-[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61351934
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-chloro-N,N-diethylbenzenesulfonamide
CID 120854040
1-[3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-chlorophenyl]imidazolidin-2-one;hydrochloride
CID 120853662
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 120856091
1-[5-(2-chlorofuran-3-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 106689441
1-[5-(4-iodo-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 137096064

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 1-[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (CID 120860016) is 1-[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is NC1(c2noc(-c3cc(I)ccc3Cl)n2)CCC1.
What is the InChIKey of 1-[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The InChIKey is COCDYRJKWAQRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClIN3O/c13-9-3-2-7(14)6-8(9)10-16-11(17-18-10)12(15)4-1-5-12/h2-3,6H,1,4-5,15H2.
What are the key properties of 1-[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
1-[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine has a molecular weight of 375.60 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 120860016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).