[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrothiophene-2-carboxylate

C14H8BrN3O5S — CID 2613317

IUPAC[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrothiophene-2-carboxylate
SMILESO=C(OCc1nnc(-c2ccccc2Br)o1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H8BrN3O5S/c15-9-4-2-1-3-8(9)13-17-16-11(23-13)7-22-14(19)10-5-6-12(24-10)18(20)21/h1-6H,7H2
InChIKeyURYZZJUHZGYWRX-UHFFFAOYSA-N
MW410.21 g/mol
LogP3.83
Rot. Bonds5

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

[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrothiophene-2-carboxylate (PubChem CID 2613317) has the molecular formula C14H8BrN3O5S and a molecular weight of 410.21 g/mol. Its IUPAC name is [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrothiophene-2-carboxylate
PubChem CID2613317
Molecular FormulaC14H8BrN3O5S
Molecular Weight410.21 g/mol
Exact Mass408.94
IUPAC Name[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrothiophene-2-carboxylate
SMILESO=C(OCc1nnc(-c2ccccc2Br)o1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H8BrN3O5S/c15-9-4-2-1-3-8(9)13-17-16-11(23-13)7-22-14(19)10-5-6-12(24-10)18(20)21/h1-6H,7H2
InChIKeyURYZZJUHZGYWRX-UHFFFAOYSA-N
XLogP3.83
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.21
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrothiophene-2-carboxylate?
The IUPAC name of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrothiophene-2-carboxylate (CID 2613317) is [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrothiophene-2-carboxylate is O=C(OCc1nnc(-c2ccccc2Br)o1)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrothiophene-2-carboxylate?
The InChIKey is URYZZJUHZGYWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3O5S/c15-9-4-2-1-3-8(9)13-17-16-11(23-13)7-22-14(19)10-5-6-12(24-10)18(20)21/h1-6H,7H2.
What are the key properties of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrothiophene-2-carboxylate?
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrothiophene-2-carboxylate has a molecular weight of 410.21 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2613317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).