ethyl 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboxylate

C14H13BrN2O3 — CID 90315754

IUPACethyl 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc(-c3ccc(Br)cc3)o2)CC1
InChIInChI=1S/C14H13BrN2O3/c1-2-19-13(18)14(7-8-14)12-17-16-11(20-12)9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyBFAVRADVHJABFO-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.09
Rot. Bonds4

About ethyl 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboxylate

ethyl 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboxylate (PubChem CID 90315754) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is ethyl 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboxylate
PubChem CID90315754
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Nameethyl 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc(-c3ccc(Br)cc3)o2)CC1
InChIInChI=1S/C14H13BrN2O3/c1-2-19-13(18)14(7-8-14)12-17-16-11(20-12)9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyBFAVRADVHJABFO-UHFFFAOYSA-N
XLogP3.09
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
ethyl 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 82789213
2-amino-1-[1-(4-bromophenyl)cyclobutyl]ethanone;2-[1-(4-bromophenyl)cyclobutyl]-5-phenyl-1,3,4-oxadiazole;triethoxymethylbenzene
CID 158396192
ethyl 1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79472477
N-(4-fluorophenyl)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboxamide
CID 172890736
ethyl 1-(3-bromophenyl)cyclopropane-1-carboxylate
CID 66765078
ethyl 4,4-dimethyl-1-(4-methylphenyl)cyclohexane-1-carboxylate
CID 15029983
ethyl 1-[4-(4-formylphenyl)phenyl]cyclopropane-1-carboxylate
CID 89411934
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
ethyl 2-(4-bromophenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate
CID 114372237
ethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 70211595

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboxylate (CID 90315754) is ethyl 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2nnc(-c3ccc(Br)cc3)o2)CC1.
What is the InChIKey of ethyl 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboxylate?
The InChIKey is BFAVRADVHJABFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-2-19-13(18)14(7-8-14)12-17-16-11(20-12)9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboxylate?
ethyl 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboxylate has a molecular weight of 337.17 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 90315754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).