methyl 5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate

C11H9BrN2O4 — CID 112619105

IUPACmethyl 5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(-c2ccc(OC)c(Br)c2)o1
InChIInChI=1S/C11H9BrN2O4/c1-16-8-4-3-6(5-7(8)12)9-13-14-10(18-9)11(15)17-2/h3-5H,1-2H3
InChIKeyZZVCHEIIIDGMDD-UHFFFAOYSA-N
MW313.11 g/mol
LogP2.29
Rot. Bonds3

About methyl 5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate

methyl 5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 112619105) has the molecular formula C11H9BrN2O4 and a molecular weight of 313.11 g/mol. Its IUPAC name is methyl 5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID112619105
Molecular FormulaC11H9BrN2O4
Molecular Weight313.11 g/mol
Exact Mass311.97
IUPAC Namemethyl 5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(-c2ccc(OC)c(Br)c2)o1
InChIInChI=1S/C11H9BrN2O4/c1-16-8-4-3-6(5-7(8)12)9-13-14-10(18-9)11(15)17-2/h3-5H,1-2H3
InChIKeyZZVCHEIIIDGMDD-UHFFFAOYSA-N
XLogP2.29
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 104538271
2-bromo-5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole
CID 114771100
methyl 5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole-2-carboxylate
CID 115960711
methyl 5-(3-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619027
2-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62163085
5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 61033704
methyl 5-(5-bromofuran-3-yl)-1,3,4-oxadiazole-2-carboxylate
CID 131031423
methyl 5-(3-hydroxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685435
methyl 5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685401
2-(3-bromo-4-methoxyphenyl)-5-(3,4-diethoxyphenyl)-1,3,4-oxadiazole
CID 166198597
N-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137567
methyl 5-(5-methylfuran-3-yl)-1,3,4-oxadiazole-2-carboxylate
CID 114822236

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of methyl 5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate (CID 112619105) is methyl 5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for methyl 5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate is COC(=O)c1nnc(-c2ccc(OC)c(Br)c2)o1.
What is the InChIKey of methyl 5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is ZZVCHEIIIDGMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O4/c1-16-8-4-3-6(5-7(8)12)9-13-14-10(18-9)11(15)17-2/h3-5H,1-2H3.
What are the key properties of methyl 5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate?
methyl 5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 313.11 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 112619105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).