4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine

C12H12BrN3O2 — CID 66239287

IUPAC4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESNC1COCC1c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C12H12BrN3O2/c13-8-3-1-7(2-4-8)11-15-12(18-16-11)9-5-17-6-10(9)14/h1-4,9-10H,5-6,14H2
InChIKeyMDUKSILORAABML-UHFFFAOYSA-N
MW310.15 g/mol
LogP1.94
Rot. Bonds2

About 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine

4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (PubChem CID 66239287) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
PubChem CID66239287
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESNC1COCC1c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C12H12BrN3O2/c13-8-3-1-7(2-4-8)11-15-12(18-16-11)9-5-17-6-10(9)14/h1-4,9-10H,5-6,14H2
InChIKeyMDUKSILORAABML-UHFFFAOYSA-N
XLogP1.94
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66239289
4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66238695
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine
CID 106474272
4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66240481
4-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 104797798
4-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)oxolan-3-amine
CID 113329133
4-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66240288
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473824
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
CID 103979784
3-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine
CID 106474675
3-(4-bromophenyl)-5-(4-propylcyclohexyl)-1,2,4-oxadiazole
CID 3095342
(3R,5S)-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911113

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The IUPAC name of 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (CID 66239287) is 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.
What is the SMILES notation for 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The canonical SMILES for 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is NC1COCC1c1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The InChIKey is MDUKSILORAABML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c13-8-3-1-7(2-4-8)11-15-12(18-16-11)9-5-17-6-10(9)14/h1-4,9-10H,5-6,14H2.
What are the key properties of 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine has a molecular weight of 310.15 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is sourced from PubChem (CID 66239287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).