amino 4-[5-(3-bromopropyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate

C12H14BrN3O3 — CID 143557078

IUPACamino 4-[5-(3-bromopropyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate
SMILESNOC(=O)c1ccc(C2=NC(CCCBr)ON2)cc1
InChIInChI=1S/C12H14BrN3O3/c13-7-1-2-10-15-11(16-19-10)8-3-5-9(6-4-8)12(17)18-14/h3-6,10H,1-2,7,14H2,(H,15,16)
InChIKeyUNCCUTVNEBXWLG-UHFFFAOYSA-N
MW328.17 g/mol
LogP1.50
Rot. Bonds5

About amino 4-[5-(3-bromopropyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate

amino 4-[5-(3-bromopropyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 143557078) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is amino 4-[5-(3-bromopropyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Nameamino 4-[5-(3-bromopropyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID143557078
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Nameamino 4-[5-(3-bromopropyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate
SMILESNOC(=O)c1ccc(C2=NC(CCCBr)ON2)cc1
InChIInChI=1S/C12H14BrN3O3/c13-7-1-2-10-15-11(16-19-10)8-3-5-9(6-4-8)12(17)18-14/h3-6,10H,1-2,7,14H2,(H,15,16)
InChIKeyUNCCUTVNEBXWLG-UHFFFAOYSA-N
XLogP1.50
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(5-benzyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)benzoic acid
CID 121258177
ethyl 4-[5-(2-fluorophenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate
CID 170268852
amino 4-butylbenzoate
CID 68976158
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(4-bromobutoxy)phenyl]benzoate
CID 102136788
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate
CID 102136783
2-fluoroethyl 4-[6-[4-(2-fluoroethoxycarbonyl)phenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]benzoate
CID 178022274
11-bromoundecyl 4-cyanobenzoate
CID 56605379
3-[4-(aminomethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
CID 174463067
methyl 4-[4-(8-bromooctoxy)phenyl]benzoate
CID 21182253
amino 4-(2-methylpropyl)benzoate
CID 163714335
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914

Frequently Asked Questions

What is the IUPAC name of amino 4-[5-(3-bromopropyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of amino 4-[5-(3-bromopropyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate (CID 143557078) is amino 4-[5-(3-bromopropyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for amino 4-[5-(3-bromopropyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for amino 4-[5-(3-bromopropyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate is NOC(=O)c1ccc(C2=NC(CCCBr)ON2)cc1.
What is the InChIKey of amino 4-[5-(3-bromopropyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is UNCCUTVNEBXWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c13-7-1-2-10-15-11(16-19-10)8-3-5-9(6-4-8)12(17)18-14/h3-6,10H,1-2,7,14H2,(H,15,16).
What are the key properties of amino 4-[5-(3-bromopropyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate?
amino 4-[5-(3-bromopropyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 328.17 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-[5-(3-bromopropyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 143557078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).