methyl 5-(2-iodo-3-methylphenyl)-1,3,4-oxadiazole-2-carboxylate

C11H9IN2O3 — CID 104538298

IUPACmethyl 5-(2-iodo-3-methylphenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(-c2cccc(C)c2I)o1
InChIInChI=1S/C11H9IN2O3/c1-6-4-3-5-7(8(6)12)9-13-14-10(17-9)11(15)16-2/h3-5H,1-2H3
InChIKeyDDNNFNNOOPESTR-UHFFFAOYSA-N
MW344.11 g/mol
LogP2.44
Rot. Bonds2

About methyl 5-(2-iodo-3-methylphenyl)-1,3,4-oxadiazole-2-carboxylate

methyl 5-(2-iodo-3-methylphenyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 104538298) has the molecular formula C11H9IN2O3 and a molecular weight of 344.11 g/mol. Its IUPAC name is methyl 5-(2-iodo-3-methylphenyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-iodo-3-methylphenyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID104538298
Molecular FormulaC11H9IN2O3
Molecular Weight344.11 g/mol
Exact Mass343.97
IUPAC Namemethyl 5-(2-iodo-3-methylphenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(-c2cccc(C)c2I)o1
InChIInChI=1S/C11H9IN2O3/c1-6-4-3-5-7(8(6)12)9-13-14-10(17-9)11(15)16-2/h3-5H,1-2H3
InChIKeyDDNNFNNOOPESTR-UHFFFAOYSA-N
XLogP2.44
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.11
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(4-methylthiophen-3-yl)-1,3,4-oxadiazole-2-carboxylate
CID 112619157
methyl 5-(2-tert-butylphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112618883
methyl 5-(3-hydroxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685435
methyl 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylate
CID 169498575
methyl 5-(3-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619027
dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate
CID 14088399
2-iodo-4-methoxycarbonyl-5-(2-methylphenyl)benzoic acid
CID 23436218
methyl 5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685401
methyl 5-(5-methylfuran-3-yl)-1,3,4-oxadiazole-2-carboxylate
CID 114822236
N-(2-methylphenyl)-5-phenyl-1,3,4-oxadiazole-2-carboxamide
CID 110390932
methyl 2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-carbonyl]amino]benzoate
CID 110391789
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-iodo-3-methylphenyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of methyl 5-(2-iodo-3-methylphenyl)-1,3,4-oxadiazole-2-carboxylate (CID 104538298) is methyl 5-(2-iodo-3-methylphenyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-(2-iodo-3-methylphenyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for methyl 5-(2-iodo-3-methylphenyl)-1,3,4-oxadiazole-2-carboxylate is COC(=O)c1nnc(-c2cccc(C)c2I)o1.
What is the InChIKey of methyl 5-(2-iodo-3-methylphenyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is DDNNFNNOOPESTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IN2O3/c1-6-4-3-5-7(8(6)12)9-13-14-10(17-9)11(15)16-2/h3-5H,1-2H3.
What are the key properties of methyl 5-(2-iodo-3-methylphenyl)-1,3,4-oxadiazole-2-carboxylate?
methyl 5-(2-iodo-3-methylphenyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 344.11 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-iodo-3-methylphenyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 104538298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).