methyl 5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole-2-carboxylate

C14H9BrN2O3 — CID 115960711

IUPACmethyl 5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(-c2ccc3cc(Br)ccc3c2)o1
InChIInChI=1S/C14H9BrN2O3/c1-19-14(18)13-17-16-12(20-13)10-3-2-9-7-11(15)5-4-8(9)6-10/h2-7H,1H3
InChIKeyIAQBGMQPKBWMFE-UHFFFAOYSA-N
MW333.14 g/mol
LogP3.44
Rot. Bonds2

About methyl 5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole-2-carboxylate

methyl 5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 115960711) has the molecular formula C14H9BrN2O3 and a molecular weight of 333.14 g/mol. Its IUPAC name is methyl 5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID115960711
Molecular FormulaC14H9BrN2O3
Molecular Weight333.14 g/mol
Exact Mass331.98
IUPAC Namemethyl 5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(-c2ccc3cc(Br)ccc3c2)o1
InChIInChI=1S/C14H9BrN2O3/c1-19-14(18)13-17-16-12(20-13)10-3-2-9-7-11(15)5-4-8(9)6-10/h2-7H,1H3
InChIKeyIAQBGMQPKBWMFE-UHFFFAOYSA-N
XLogP3.44
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 104538271
methyl 5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619105
methyl 5-(3-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619027
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-methylfuran-3-yl)-1,3,4-oxadiazole-2-carboxylate
CID 114822236
2-(6-bromonaphthalen-2-yl)-5-tert-butyl-1,3,4-oxadiazole
CID 115353901
methyl 5-(3-propoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112618867
2-(6-bromonaphthalen-2-yl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 115354447
dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate
CID 14088399
methyl 5-[4-fluoro-3-[(2-fluorobenzoyl)amino]phenyl]-1,3,4-oxadiazole-2-carboxylate
CID 142440216
ethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619253

Frequently Asked Questions

What is the IUPAC name of methyl 5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of methyl 5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole-2-carboxylate (CID 115960711) is methyl 5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for methyl 5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole-2-carboxylate is COC(=O)c1nnc(-c2ccc3cc(Br)ccc3c2)o1.
What is the InChIKey of methyl 5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is IAQBGMQPKBWMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O3/c1-19-14(18)13-17-16-12(20-13)10-3-2-9-7-11(15)5-4-8(9)6-10/h2-7H,1H3.
What are the key properties of methyl 5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole-2-carboxylate?
methyl 5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 333.14 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 115960711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).