ethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate

C12H11BrN2O3 — CID 112619281

IUPACethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Cc2cccc(Br)c2)o1
InChIInChI=1S/C12H11BrN2O3/c1-2-17-12(16)11-15-14-10(18-11)7-8-4-3-5-9(13)6-8/h3-6H,2,7H2,1H3
InChIKeyCWUMMFDTPPOQDZ-UHFFFAOYSA-N
MW311.14 g/mol
LogP2.60
Rot. Bonds4

About ethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 112619281) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is ethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID112619281
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Nameethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Cc2cccc(Br)c2)o1
InChIInChI=1S/C12H11BrN2O3/c1-2-17-12(16)11-15-14-10(18-11)7-8-4-3-5-9(13)6-8/h3-6H,2,7H2,1H3
InChIKeyCWUMMFDTPPOQDZ-UHFFFAOYSA-N
XLogP2.60
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(3-bromophenyl)methyl]-5-methyl-1,3-oxazole-2-carboxylate
CID 86711486
ethyl 5-[(2,6-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
CID 112619256
ethyl 5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxylate
CID 16767504
1-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62857911
ethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619253
ethyl 5-(hydroxymethyl)-1,3,4-oxadiazole-2-carboxylate
CID 131969481
1-[2-[(3-bromophenyl)methyl]-1,3-oxazol-5-yl]ethanone
CID 115086653
tert-butyl 5-benzyl-1,3,4-oxadiazole-2-carboxylate
CID 142791627
3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62136727
3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 55039217
ethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619358
ethyl 2-(5-benzyl-1,3,4-oxadiazol-2-yl)acetate
CID 164897034

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate (CID 112619281) is ethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(Cc2cccc(Br)c2)o1.
What is the InChIKey of ethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is CWUMMFDTPPOQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-2-17-12(16)11-15-14-10(18-11)7-8-4-3-5-9(13)6-8/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 311.14 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 112619281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).