[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohex-3-ene-1-carboxylate

C16H15BrN2O3 — CID 46608364

IUPAC[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohex-3-ene-1-carboxylate
SMILESO=C(OCc1nc(-c2cccc(Br)c2)no1)C1CC=CCC1
InChIInChI=1S/C16H15BrN2O3/c17-13-8-4-7-12(9-13)15-18-14(22-19-15)10-21-16(20)11-5-2-1-3-6-11/h1-2,4,7-9,11H,3,5-6,10H2
InChIKeyQHCMPJYPSAMMAY-UHFFFAOYSA-N
MW363.21 g/mol
LogP3.90
Rot. Bonds4

About [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohex-3-ene-1-carboxylate

[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohex-3-ene-1-carboxylate (PubChem CID 46608364) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohex-3-ene-1-carboxylate
PubChem CID46608364
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohex-3-ene-1-carboxylate
SMILESO=C(OCc1nc(-c2cccc(Br)c2)no1)C1CC=CCC1
InChIInChI=1S/C16H15BrN2O3/c17-13-8-4-7-12(9-13)15-18-14(22-19-15)10-21-16(20)11-5-2-1-3-6-11/h1-2,4,7-9,11H,3,5-6,10H2
InChIKeyQHCMPJYPSAMMAY-UHFFFAOYSA-N
XLogP3.90
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl adamantane-2-carboxylate
CID 9339321
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175092
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 9014275
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-phenylcyclopropane-1-carboxylate
CID 8641401
3-(3-bromophenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole
CID 63870917
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzamide
CID 9353549
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 56791232
(1S)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 95628511
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79463985
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyridin-2-ylprop-2-enoate
CID 55739685
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8640863

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohex-3-ene-1-carboxylate?
The IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohex-3-ene-1-carboxylate (CID 46608364) is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohex-3-ene-1-carboxylate is O=C(OCc1nc(-c2cccc(Br)c2)no1)C1CC=CCC1.
What is the InChIKey of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohex-3-ene-1-carboxylate?
The InChIKey is QHCMPJYPSAMMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c17-13-8-4-7-12(9-13)15-18-14(22-19-15)10-21-16(20)11-5-2-1-3-6-11/h1-2,4,7-9,11H,3,5-6,10H2.
What are the key properties of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohex-3-ene-1-carboxylate?
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohex-3-ene-1-carboxylate has a molecular weight of 363.21 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 46608364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).