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

C10H6BrClN2O3 — CID 104538271

IUPACmethyl 5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(-c2ccc(Cl)c(Br)c2)o1
InChIInChI=1S/C10H6BrClN2O3/c1-16-10(15)9-14-13-8(17-9)5-2-3-7(12)6(11)4-5/h2-4H,1H3
InChIKeyVVWRYCJSCPELPZ-UHFFFAOYSA-N
MW317.53 g/mol
LogP2.94
Rot. Bonds2

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

methyl 5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 104538271) has the molecular formula C10H6BrClN2O3 and a molecular weight of 317.53 g/mol. Its IUPAC name is methyl 5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID104538271
Molecular FormulaC10H6BrClN2O3
Molecular Weight317.53 g/mol
Exact Mass315.93
IUPAC Namemethyl 5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(-c2ccc(Cl)c(Br)c2)o1
InChIInChI=1S/C10H6BrClN2O3/c1-16-10(15)9-14-13-8(17-9)5-2-3-7(12)6(11)4-5/h2-4H,1H3
InChIKeyVVWRYCJSCPELPZ-UHFFFAOYSA-N
XLogP2.94
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.53
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619105
methyl 5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole-2-carboxylate
CID 115960711
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-(3-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619027
methyl 5-(5-methylfuran-3-yl)-1,3,4-oxadiazole-2-carboxylate
CID 114822236
methyl 2-(3-bromo-4-chlorophenyl)-1H-imidazole-5-carboxylate
CID 115568384
methyl 5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685401
methyl 5-(3-propoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112618867
dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate
CID 14088399
dimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953675
methyl 5-[4-fluoro-3-[(2-fluorobenzoyl)amino]phenyl]-1,3,4-oxadiazole-2-carboxylate
CID 142440216

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of methyl 5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazole-2-carboxylate (CID 104538271) is methyl 5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for methyl 5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazole-2-carboxylate is COC(=O)c1nnc(-c2ccc(Cl)c(Br)c2)o1.
What is the InChIKey of methyl 5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is VVWRYCJSCPELPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClN2O3/c1-16-10(15)9-14-13-8(17-9)5-2-3-7(12)6(11)4-5/h2-4H,1H3.
What are the key properties of methyl 5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazole-2-carboxylate?
methyl 5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 317.53 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 104538271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).